<p>STable 8. Optimated geometry of O-protonated 3-(2-methyl-2-phenylhydrazinyl)cyclohex-2- en-1-one (DFT/B3LYP/cc-pvDZ/PCM(DMSO))</p><p>------Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z ------1 6 0 -1.996719 -1.140778 0.203945 2 6 0 -2.050127 0.242037 -0.059398 3 6 0 -3.155839 -1.837414 0.549028 4 6 0 -3.287536 0.905082 0.029354 5 6 0 -4.385710 -1.176466 0.646450 6 6 0 -4.439031 0.195227 0.387095 7 7 0 -0.852608 0.956063 -0.356392 8 7 0 0.077878 0.208839 -1.082053 9 6 0 1.318327 0.010843 -0.651010 10 6 0 2.260150 -0.689720 -1.593672 11 6 0 1.756397 0.464756 0.608961 12 6 0 3.373940 -1.420073 -0.838820 13 6 0 3.065746 0.250414 1.000200 14 6 0 4.062245 -0.479224 0.152466 15 6 0 -0.945661 2.340831 -0.832559 16 8 0 3.553613 0.678691 2.145333 17 1 0 -1.048091 -1.677533 0.148071 18 1 0 -3.090158 -2.912087 0.748834 19 1 0 -3.372335 1.972901 -0.174429 20 1 0 -5.291382 -1.725972 0.920750 21 1 0 -5.391316 0.731807 0.453207 22 1 0 -0.211161 -0.159994 -2.012745 23 1 0 1.693363 -1.373684 -2.246014 24 1 0 2.694155 0.089750 -2.250090 25 1 0 1.066395 0.992825 1.272216 26 1 0 2.947308 -2.279613 -0.294182 27 1 0 4.107824 -1.816940 -1.555489 28 1 0 4.761490 -1.013227 0.814696 29 1 0 4.658861 0.286422 -0.382170 30 1 0 -1.435621 2.952816 -0.063331 31 1 0 0.073140 2.724178 -0.975414 32 1 0 -1.507763 2.430359 -1.781333 33 1 0 2.882395 1.201057 2.671635 ------Rotational constants (GHZ): 1.0863777 0.2548927 0.2477222</p><p>Chemical Shielding Analysis of 3-(2-methyl-2-phenylhydrazinyl)cyclohex-2-en-1-one HF/cc-pvDZ/GIAO/PCM(DMSO) SCF GIAO Magnetic shielding tensor (ppm): 1 H Isotropic = 25.2739 Anisotropy = 8.7100 XX= 29.5008 YX= 2.6862 ZX= -2.9337 XY= 2.4260 YY= 23.8407 ZY= 1.8755 XZ= -3.0319 YZ= 1.7054 ZZ= 22.4803 Eigenvalues: 19.6853 25.0559 31.0806 2 C Isotropic = 91.6369 Anisotropy = 156.5257 XX= 92.5888 YX= -18.0929 ZX= 41.1235 XY= -9.5691 YY= 72.4164 ZY= -86.3914 XZ= 48.1241 YZ= -82.0457 ZZ= 109.9056 Eigenvalues: 1.2436 77.6798 195.9874 3 C Isotropic = 66.3529 Anisotropy = 193.5799 XX= 77.6636 YX= -26.9515 ZX= 41.7459 XY= -23.3322 YY= 27.1024 ZY= -110.4863 XZ= 43.9766 YZ= -107.2832 ZZ= 94.2926 Eigenvalues: -53.4785 57.1309 195.4062 4 C Isotropic = 49.6902 Anisotropy = 168.1647 XX= 1.0512 YX= -60.6476 ZX= 39.9609 XY= -65.9441 YY= 43.8134 ZY= -51.6937 XZ= 33.9056 YZ= -54.4273 ZZ= 104.2060 Eigenvalues: -44.3847 31.6553 161.8000 5 C Isotropic = 66.3658 Anisotropy = 193.3769 XX= 2.9055 YX= -14.6891 ZX= 90.2677 XY= -18.8592 YY= 95.9631 ZY= -63.4281 XZ= 88.3152 YZ= -65.8625 ZZ= 100.2289 Eigenvalues: -52.8054 56.6191 195.2838 6 C Isotropic = 82.1353 Anisotropy = 175.6237 XX= 32.4186 YX= -73.8320 ZX= 33.2859 XY= -75.4848 YY= 71.7220 ZY= -54.0154 XZ= 32.9091 YZ= -54.0539 ZZ= 142.2653 Eigenvalues: -25.4543 72.6425 199.2178 7 C Isotropic = 88.0951 Anisotropy = 163.6053 XX= 46.2856 YX= -8.6332 ZX= 72.2839 XY= -9.0847 YY= 103.1449 ZY= -63.5534 XZ= 71.4174 YZ= -62.1260 ZZ= 114.8549 Eigenvalues: -6.6010 73.7209 197.1653 8 H Isotropic = 23.9513 Anisotropy = 4.7903 XX= 24.9354 YX= 2.2089 ZX= -0.7752 XY= 1.9491 YY= 24.6730 ZY= 2.4079 XZ= -0.9054 YZ= 2.2463 ZZ= 22.2454 Eigenvalues: 20.1196 24.5894 27.1448 9 H Isotropic = 24.7927 Anisotropy = 3.4492 XX= 25.9955 YX= 1.0614 ZX= -1.8521 XY= 1.1072 YY= 24.8024 ZY= 2.5594 XZ= -1.7998 YZ= 2.5673 ZZ= 23.5801 Eigenvalues: 20.7149 26.5710 27.0922 10 H Isotropic = 24.9456 Anisotropy = 10.2256 XX= 26.7055 YX= 4.1961 ZX= 0.0474 XY= 4.8237 YY= 26.1050 ZY= 4.0019 XZ= 0.2031 YZ= 3.7555 ZZ= 22.0265 Eigenvalues: 18.8864 24.1877 31.7627 11 H Isotropic = 24.0243 Anisotropy = 5.6325 XX= 26.5038 YX= 2.0338 ZX= -1.6185 XY= 2.5061 YY= 23.4675 ZY= 1.5674 XZ= -1.3803 YZ= 1.7062 ZZ= 22.1015 Eigenvalues: 20.0061 24.2874 27.7793 12 N Isotropic = 206.0102 Anisotropy = 86.7502 XX= 237.8476 YX= 37.5495 ZX= -10.6370 XY= 38.8626 YY= 205.6879 ZY= 9.1767 XZ= -16.1680 YZ= 4.5071 ZZ= 174.4950 Eigenvalues: 163.6370 190.5499 263.8437 13 C Isotropic = 164.7357 Anisotropy = 52.3567 XX= 152.8480 YX= 3.1320 ZX= -11.0728 XY= 1.9362 YY= 179.3872 ZY= 27.6370 XZ= -6.4246 YZ= 27.1555 ZZ= 161.9721 Eigenvalues: 137.2045 157.3626 199.6402 14 H Isotropic = 28.7663 Anisotropy = 9.8358 XX= 26.0599 YX= 0.6399 ZX= -1.5652 XY= -1.3784 YY= 26.2466 ZY= 3.9349 XZ= -0.9383 YZ= 2.4553 ZZ= 33.9923 Eigenvalues: 25.0915 25.8838 35.3234 15 H Isotropic = 28.9246 Anisotropy = 10.5169 XX= 28.3095 YX= -3.6447 ZX= -0.1587 XY= -4.4124 YY= 33.4414 ZY= 1.4765 XZ= -1.6154 YZ= 1.5667 ZZ= 25.0229 Eigenvalues: 24.7373 26.1006 35.9358 16 H Isotropic = 28.9233 Anisotropy = 8.0886 XX= 29.3364 YX= 2.3455 ZX= -0.9970 XY= 3.0567 YY= 31.7831 ZY= 3.0153 XZ= -0.0422 YZ= 3.6115 ZZ= 25.6502 Eigenvalues: 23.7236 28.7306 34.3156 17 N Isotropic = 162.2306 Anisotropy = 47.8874 XX= 190.5547 YX= -10.9198 ZX= -0.2251 XY= -10.1441 YY= 162.9357 ZY= 14.1010 XZ= 4.6091 YZ= 8.6703 ZZ= 133.2014 Eigenvalues: 128.8416 163.6946 194.1555 18 H Isotropic = 26.4296 Anisotropy = 10.8676 XX= 27.0903 YX= -2.9606 ZX= -2.4845 XY= -1.4816 YY= 20.6871 ZY= -4.0787 XZ= -3.5234 YZ= -4.1777 ZZ= 31.5115 Eigenvalues: 18.1974 27.4168 33.6747 19 C Isotropic = 29.9564 Anisotropy = 177.0094 XX= -55.8449 YX= 59.4660 ZX= 52.7278 XY= 78.8070 YY= 103.9848 ZY= 28.8341 XZ= 31.9885 YZ= 31.8654 ZZ= 41.7293 Eigenvalues: -88.5564 30.4629 147.9627 20 C Isotropic = -7.3976 Anisotropy = 209.1795 XX= -51.0490 YX= 74.2619 ZX= 29.2883 XY= 67.3484 YY= 85.6320 ZY= 44.8335 XZ= 32.7653 YZ= 49.4231 ZZ= -56.7758 Eigenvalues: -87.6517 -66.5965 132.0554 21 C Isotropic = 181.0239 Anisotropy = 11.3664 XX= 187.8549 YX= -2.0064 ZX= -1.2886 XY= -3.1214 YY= 175.8739 ZY= -3.0623 XZ= 2.3080 YZ= -5.2606 ZZ= 179.3428 Eigenvalues: 172.8657 181.6045 188.6015 22 C Isotropic = 169.9563 Anisotropy = 20.5893 XX= 176.0416 YX= -0.5413 ZX= -8.8494 XY= 0.5509 YY= 161.7769 ZY= 1.2417 XZ= -9.9308 YZ= -4.0743 ZZ= 172.0504 Eigenvalues: 161.3517 164.8348 183.6825 23 C Isotropic = 178.6547 Anisotropy = 13.7403 XX= 186.1803 YX= -2.2095 ZX= -0.9794 XY= -1.6944 YY= 172.8177 ZY= -1.8754 XZ= -6.8046 YZ= 1.5322 ZZ= 176.9660 Eigenvalues: 172.3912 175.7580 187.8149 24 C Isotropic = 106.7535 Anisotropy = 90.5016 XX= 70.7753 YX= 27.6585 ZX= 34.8246 XY= 21.7306 YY= 151.3258 ZY= 14.3219 XZ= 37.7475 YZ= 12.7261 ZZ= 98.1595 Eigenvalues: 44.0794 109.0933 167.0879 25 H Isotropic = 30.2326 Anisotropy = 9.2080 XX= 30.6677 YX= 3.3585 ZX= 1.9444 XY= 3.6212 YY= 33.1260 ZY= 1.2430 XZ= 2.7059 YZ= 2.0615 ZZ= 26.9040 Eigenvalues: 25.7946 28.5320 36.3713 26 H Isotropic = 29.9012 Anisotropy = 7.8452 XX= 27.2901 YX= -1.2415 ZX= 0.2032 XY= -1.9926 YY= 34.3264 ZY= 2.4530 XZ= 0.2872 YZ= 1.2909 ZZ= 28.0871 Eigenvalues: 26.5726 27.9997 35.1313 27 H Isotropic = 29.6068 Anisotropy = 8.6835 XX= 29.2710 YX= 0.7064 ZX= 1.2479 XY= 0.0697 YY= 27.9420 ZY= 5.2522 XZ= 0.7709 YZ= 4.9947 ZZ= 31.6074 Eigenvalues: 24.3189 29.1056 35.3958 28 H Isotropic = 26.8837 Anisotropy = 8.2134 XX= 28.5710 YX= -2.2463 ZX= 2.1604 XY= -3.5020 YY= 24.5148 ZY= -2.1217 XZ= 3.2312 YZ= -1.8592 ZZ= 27.5654 Eigenvalues: 22.9355 25.3563 32.3593 29 H Isotropic = 30.0924 Anisotropy = 11.0732 XX= 33.3216 YX= -0.8289 ZX= -5.3760 XY= -0.9169 YY= 25.7212 ZY= -0.9812 XZ= -4.8043 YZ= -0.9158 ZZ= 31.2344 Eigenvalues: 24.9457 27.8570 37.4745 30 H Isotropic = 29.8111 Anisotropy = 9.0951 XX= 33.7022 YX= -2.1922 ZX= 3.6479 XY= -1.0458 YY= 26.8662 ZY= -2.7314 XZ= 2.3105 YZ= -2.3795 ZZ= 28.8649 Eigenvalues: 25.1036 28.4551 35.8745 31 H Isotropic = 29.8975 Anisotropy = 7.6140 XX= 30.2050 YX= -0.9721 ZX= -0.6677 XY= -1.1814 YY= 31.1036 ZY= -5.2851 XZ= -0.4856 YZ= -4.7008 ZZ= 28.3838 Eigenvalues: 24.3566 30.3623 34.9735 32 O Isotropic = -146.1743 Anisotropy = 776.1867 XX= -176.1048 YX= 257.1911 ZX= 20.8104 XY= 231.7034 YY= 167.4856 ZY= 246.0458 XZ= 47.8449 YZ= 273.2648 ZZ= -429.9035 Eigenvalues: -536.8959 -272.9104 371.2836</p><p>Chemical Shielding Analysis of 3-(2-methyl-2-phenylhydrazinyl)cyclohex-2-en-1-one DFT/B3LYP/cc-pvDZ/GIAO/PCM(DMSO)</p><p>SCF GIAO Magnetic shielding tensor (ppm): 1 H Isotropic = 25.1372 Anisotropy = 8.4337 XX= 29.3146 YX= 2.5534 ZX= -2.5431 XY= 2.2537 YY= 23.5010 ZY= 1.0862 XZ= -2.6897 YZ= 0.9316 ZZ= 22.5961 Eigenvalues: 20.5305 24.1215 30.7597 2 C Isotropic = 85.0793 Anisotropy = 145.0359 XX= 84.3026 YX= -16.3852 ZX= 39.0752 XY= -7.8493 YY= 68.9087 ZY= -79.4017 XZ= 46.5285 YZ= -74.7196 ZZ= 102.0266 Eigenvalues: 2.3826 71.0854 181.7698 3 C Isotropic = 65.0152 Anisotropy = 172.1247 XX= 73.8772 YX= -23.6731 ZX= 37.9363 XY= -21.4488 YY= 30.9450 ZY= -97.2286 XZ= 39.0486 YZ= -94.9831 ZZ= 90.2234 Eigenvalues: -40.2006 55.4813 179.7650 4 C Isotropic = 47.6240 Anisotropy = 143.3024 XX= 7.2757 YX= -46.6620 ZX= 37.1977 XY= -52.2670 YY= 43.9082 ZY= -45.0724 XZ= 31.0804 YZ= -48.1389 ZZ= 91.6880 Eigenvalues: -27.1771 26.8900 143.1589 5 C Isotropic = 64.8154 Anisotropy = 173.1082 XX= 9.4649 YX= -13.8169 ZX= 79.2760 XY= -16.5847 YY= 90.2134 ZY= -57.6795 XZ= 79.1192 YZ= -59.6626 ZZ= 94.7681 Eigenvalues: -40.4242 54.6496 180.2209 6 C Isotropic = 75.9849 Anisotropy = 162.6599 XX= 30.7606 YX= -67.0884 ZX= 31.2774 XY= -68.8737 YY= 66.2447 ZY= -50.6980 XZ= 30.8734 YZ= -50.7683 ZZ= 130.9495 Eigenvalues: -22.0773 65.6072 184.4249 7 C Isotropic = 81.9805 Anisotropy = 152.4347 XX= 44.3029 YX= -8.6487 ZX= 66.1988 XY= -9.6399 YY= 93.9850 ZY= -60.0702 XZ= 64.6722 YZ= -58.2201 ZZ= 107.6536 Eigenvalues: -3.8958 66.2337 183.6036 8 H Isotropic = 24.0109 Anisotropy = 4.8358 XX= 24.6370 YX= 2.1128 ZX= -0.3304 XY= 1.9877 YY= 24.9570 ZY= 2.0879 XZ= -0.3339 YZ= 1.9777 ZZ= 22.4386 Eigenvalues: 20.8080 23.9898 27.2347 9 H Isotropic = 24.6529 Anisotropy = 3.6893 XX= 25.3913 YX= 0.3328 ZX= -1.6978 XY= 0.3522 YY= 24.5600 ZY= 2.2472 XZ= -1.6742 YZ= 2.2243 ZZ= 24.0074 Eigenvalues: 21.4467 25.3997 27.1125 10 H Isotropic = 24.8506 Anisotropy = 9.7754 XX= 26.0971 YX= 4.0634 ZX= 0.6214 XY= 4.5728 YY= 26.1960 ZY= 3.5264 XZ= 0.6162 YZ= 3.1438 ZZ= 22.2587 Eigenvalues: 19.7645 23.4198 31.3675 11 H Isotropic = 24.1080 Anisotropy = 5.5500 XX= 26.6732 YX= 1.9351 ZX= -1.4335 XY= 2.3017 YY= 23.3169 ZY= 1.0439 XZ= -1.2629 YZ= 1.1074 ZZ= 22.3339 Eigenvalues: 20.7180 23.7981 27.8080 12 N Isotropic = 172.4239 Anisotropy = 83.6527 XX= 200.9994 YX= 35.7908 ZX= -10.4002 XY= 38.9716 YY= 175.6583 ZY= 10.8414 XZ= -14.4628 YZ= 3.9507 ZZ= 140.6139 Eigenvalues: 130.6307 158.4485 228.1923 13 C Isotropic = 153.7870 Anisotropy = 56.6445 XX= 138.2889 YX= 1.8423 ZX= -9.4117 XY= -0.1957 YY= 170.2693 ZY= 28.7499 XZ= -4.9753 YZ= 28.1615 ZZ= 152.8026 Eigenvalues: 127.9032 141.9078 191.5500 14 H Isotropic = 28.2519 Anisotropy = 9.2989 XX= 25.7437 YX= 0.4034 ZX= -1.3549 XY= -1.4897 YY= 25.9654 ZY= 3.9652 XZ= -0.8614 YZ= 2.4324 ZZ= 33.0466 Eigenvalues: 24.7207 25.5839 34.4512 15 H Isotropic = 28.4730 Anisotropy = 9.7692 XX= 27.6289 YX= -3.2063 ZX= -0.3777 XY= -4.1030 YY= 32.7584 ZY= 1.3997 XZ= -1.6426 YZ= 1.6179 ZZ= 25.0316 Eigenvalues: 24.6678 25.7653 34.9858 16 H Isotropic = 28.5647 Anisotropy = 7.0665 XX= 28.5375 YX= 1.5824 ZX= -0.9738 XY= 2.4510 YY= 31.2676 ZY= 2.7524 XZ= 0.0807 YZ= 3.4394 ZZ= 25.8890 Eigenvalues: 24.1023 28.3162 33.2757 17 N Isotropic = 136.0726 Anisotropy = 46.8700 XX= 162.5929 YX= -10.3102 ZX= -5.4909 XY= -12.0524 YY= 135.2795 ZY= 14.6639 XZ= -0.0431 YZ= 7.4196 ZZ= 110.3454 Eigenvalues: 106.1226 134.7758 167.3193 18 H Isotropic = 25.7744 Anisotropy = 9.6661 XX= 26.8894 YX= -2.7852 ZX= -2.7791 XY= -1.5460 YY= 20.4909 ZY= -3.2679 XZ= -3.4857 YZ= -3.6190 ZZ= 29.9429 Eigenvalues: 18.2532 26.8515 32.2185 19 C Isotropic = 32.9542 Anisotropy = 150.8193 XX= -35.4304 YX= 46.2514 ZX= 50.3564 XY= 68.5866 YY= 94.8974 ZY= 25.5878 XZ= 23.5071 YZ= 30.3501 ZZ= 39.3957 Eigenvalues: -63.5623 28.9246 133.5004 20 C Isotropic = -2.6458 Anisotropy = 175.2245 XX= -40.6033 YX= 61.6590 ZX= 24.0488 XY= 54.6214 YY= 77.5796 ZY= 35.3085 XZ= 28.8930 YZ= 40.2992 ZZ= -44.9139 Eigenvalues: -71.4135 -50.6946 114.1705 21 C Isotropic = 167.0392 Anisotropy = 12.6772 XX= 174.4568 YX= -2.5677 ZX= -1.4550 XY= -3.1131 YY= 161.6581 ZY= -4.8712 XZ= 2.7654 YZ= -7.1144 ZZ= 165.0027 Eigenvalues: 156.9057 168.7213 175.4906 22 C Isotropic = 156.6338 Anisotropy = 21.0417 XX= 163.1686 YX= -0.9458 ZX= -8.7904 XY= -0.1927 YY= 146.9761 ZY= 0.8299 XZ= -9.1507 YZ= -6.1498 ZZ= 159.7567 Eigenvalues: 145.9938 153.2459 170.6616 23 C Isotropic = 165.6467 Anisotropy = 14.2160 XX= 173.6962 YX= -2.3740 ZX= -0.0876 XY= -1.9693 YY= 158.6548 ZY= -2.6549 XZ= -6.9902 YZ= 1.5274 ZZ= 164.5890 Eigenvalues: 158.1526 163.6635 175.1240 24 C Isotropic = 93.8705 Anisotropy = 89.7574 XX= 66.2175 YX= 25.7242 ZX= 31.5093 XY= 17.2811 YY= 137.6636 ZY= 19.2275 XZ= 34.9919 YZ= 16.6431 ZZ= 77.7304 Eigenvalues: 37.9574 89.9453 153.7088 25 H Isotropic = 29.6461 Anisotropy = 8.0070 XX= 30.4319 YX= 3.0031 ZX= 1.8676 XY= 3.1409 YY= 32.0453 ZY= 0.6875 XZ= 2.5744 YZ= 1.3906 ZZ= 26.4612 Eigenvalues: 25.4482 28.5060 34.9842 26 H Isotropic = 29.4358 Anisotropy = 6.5940 XX= 27.5324 YX= -1.4722 ZX= 0.0322 XY= -1.8454 YY= 33.0927 ZY= 2.0098 XZ= 0.0160 YZ= 0.7301 ZZ= 27.6824 Eigenvalues: 26.8253 27.6504 33.8318 27 H Isotropic = 29.1317 Anisotropy = 7.5006 XX= 29.1242 YX= 0.7201 ZX= 0.8838 XY= -0.1004 YY= 27.3928 ZY= 4.6294 XZ= 0.5481 YZ= 4.4863 ZZ= 30.8780 Eigenvalues: 24.2511 29.0119 34.1321 28 H Isotropic = 26.5694 Anisotropy = 7.5542 XX= 28.0290 YX= -1.7225 ZX= 2.4923 XY= -3.0960 YY= 25.1858 ZY= -1.2223 XZ= 3.7628 YZ= -1.3177 ZZ= 26.4935 Eigenvalues: 23.6015 24.5012 31.6056 29 H Isotropic = 29.5692 Anisotropy = 9.4413 XX= 32.6552 YX= -0.7509 ZX= -4.5603 XY= -0.8047 YY= 25.7538 ZY= -1.2883 XZ= -3.8874 YZ= -1.1460 ZZ= 30.2987 Eigenvalues: 24.8343 28.0099 35.8634 30 H Isotropic = 29.5792 Anisotropy = 7.5556 XX= 32.5475 YX= -1.9378 ZX= 3.2441 XY= -0.8793 YY= 27.5580 ZY= -2.5853 XZ= 1.9316 YZ= -2.0771 ZZ= 28.6322 Eigenvalues: 25.6525 28.4688 34.6163 31 H Isotropic = 29.4589 Anisotropy = 6.1501 XX= 29.9957 YX= -0.9045 ZX= -0.5304 XY= -1.0864 YY= 30.3452 ZY= -4.3711 XZ= -0.3878 YZ= -3.8955 ZZ= 28.0359 Eigenvalues: 24.7205 30.0973 33.5590 32 O Isotropic = -183.0061 Anisotropy = 783.8259 XX= -164.0494 YX= 247.5623 ZX= -4.6319 XY= 218.7652 YY= 133.7813 ZY= 264.8514 XZ= 18.4129 YZ= 308.2136 ZZ= -518.7501 Eigenvalues: -640.3379 -248.2248 339.5445</p><p>Chemical Shielding Analysis of N(7)-protonated 3-(2-methyl-2-phenylhydrazinyl)cyclohex-2- en-1-one HF/cc-pvDZ/GIAO/PCM(DMSO)</p><p>SCF GIAO Magnetic shielding tensor (ppm): 1 C Isotropic = 75.3459 Anisotropy = 189.2797 XX= 65.2673 YX= -8.9753 ZX= 56.0109 XY= -3.7866 YY= 2.8851 ZY= 69.7314 XZ= 48.6184 YZ= 71.8952 ZZ= 157.8854 Eigenvalues: -31.7047 56.2102 201.5324 2 C Isotropic = 58.0179 Anisotropy = 154.8471 XX= -11.5475 YX= 4.7383 ZX= 62.4524 XY= 4.5905 YY= 59.2543 ZY= 31.9119 XZ= 67.9996 YZ= 29.2926 ZZ= 126.3468 Eigenvalues: -38.0388 50.8432 161.2493 3 C Isotropic = 70.2036 Anisotropy = 193.0556 XX= 33.3688 YX= 58.6438 ZX= 43.1484 XY= 62.5951 YY= 7.2652 ZY= 39.6220 XZ= 41.0057 YZ= 40.7336 ZZ= 169.9769 Eigenvalues: -41.8174 53.5210 198.9073 4 C Isotropic = 70.2454 Anisotropy = 171.5954 XX= 37.6555 YX= 59.0745 ZX= 36.8637 XY= 49.8508 YY= 13.6083 ZY= 35.0815 XZ= 39.0806 YZ= 33.0533 ZZ= 159.4723 Eigenvalues: -30.1886 56.2824 184.6423 5 C Isotropic = 67.1626 Anisotropy = 201.1550 XX= -15.5046 YX= 5.1370 ZX= 79.4031 XY= 5.9369 YY= 59.1888 ZY= 43.5914 XZ= 78.7827 YZ= 43.4240 ZZ= 157.8036 Eigenvalues: -47.3033 47.5251 201.2659 6 C Isotropic = 70.4079 Anisotropy = 192.1463 XX= 61.2542 YX= -8.9112 ZX= 54.5131 XY= -12.3554 YY= -6.1168 ZY= 69.8103 XZ= 54.8815 YZ= 68.3193 ZZ= 156.0862 Eigenvalues: -40.6343 53.3525 198.5054 7 N Isotropic = 191.6050 Anisotropy = 114.2845 XX= 216.7633 YX= 33.1297 ZX= 38.5480 XY= 34.9585 YY= 177.5233 ZY= 27.8767 XZ= 45.8525 YZ= 34.7807 ZZ= 180.5285 Eigenvalues: 146.8272 160.1931 267.7947 8 C Isotropic = 165.6633 Anisotropy = 52.4408 XX= 147.4825 YX= 2.8013 ZX= -4.2835 XY= 4.3931 YY= 151.8501 ZY= -14.1498 XZ= -2.2362 YZ= -8.5835 ZZ= 197.6572 Eigenvalues: 145.2564 151.1096 200.6238 9 H Isotropic = 23.8588 Anisotropy = 9.4262 XX= 28.2362 YX= -3.8016 ZX= -1.7718 XY= -2.8226 YY= 23.3260 ZY= -0.4550 XZ= -2.1574 YZ= -0.4983 ZZ= 20.0142 Eigenvalues: 19.1191 22.3144 30.1429 10 H Isotropic = 24.0103 Anisotropy = 5.3351 XX= 26.4156 YX= 0.2057 ZX= -2.3746 XY= 0.2751 YY= 24.4582 ZY= -1.5856 XZ= -2.4034 YZ= -1.6339 ZZ= 21.1573 Eigenvalues: 19.7965 24.6674 27.5671 11 H Isotropic = 23.9401 Anisotropy = 8.3622 XX= 25.4972 YX= 2.7453 ZX= -2.5175 XY= 2.1917 YY= 25.6697 ZY= -2.3904 XZ= -2.7967 YZ= -2.4789 ZZ= 20.6534 Eigenvalues: 19.1825 23.1229 29.5149 12 H Isotropic = 23.9500 Anisotropy = 4.4071 XX= 24.5051 YX= -0.7995 ZX= -1.3060 XY= -0.8063 YY= 26.3168 ZY= -1.6862 XZ= -1.3591 YZ= -1.6922 ZZ= 21.0281 Eigenvalues: 20.0267 24.9352 26.8881 13 H Isotropic = 24.0798 Anisotropy = 5.0981 XX= 26.7131 YX= -0.7003 ZX= -2.1499 XY= -0.6660 YY= 24.6026 ZY= -1.1713 XZ= -2.2256 YZ= -1.0799 ZZ= 20.9238 Eigenvalues: 19.8426 24.9183 27.4786 14 H Isotropic = 29.2852 Anisotropy = 10.1893 XX= 26.2541 YX= 1.8529 ZX= 2.3823 XY= 0.9963 YY= 27.1812 ZY= 2.8492 XZ= 1.2842 YZ= 3.3819 ZZ= 34.4202 Eigenvalues: 25.1951 26.5824 36.0780 15 H Isotropic = 29.0030 Anisotropy = 9.4289 XX= 26.4020 YX= -2.2122 ZX= 0.0289 XY= -3.1153 YY= 30.5930 ZY= -2.9303 XZ= -0.0525 YZ= -6.1452 ZZ= 30.0141 Eigenvalues: 24.0685 27.6516 35.2890 16 H Isotropic = 29.0111 Anisotropy = 7.9940 XX= 31.0156 YX= -1.3136 ZX= -2.2256 XY= -0.9404 YY= 24.1223 ZY= -1.0042 XZ= -3.4729 YZ= -0.5666 ZZ= 31.8954 Eigenvalues: 23.7344 28.9585 34.3404 17 N Isotropic = 170.6013 Anisotropy = 75.2444 XX= 194.0352 YX= 20.4590 ZX= 28.3439 XY= 24.6320 YY= 153.1555 ZY= 21.7473 XZ= 16.8047 YZ= 25.0721 ZZ= 164.6130 Eigenvalues: 134.4133 156.6262 220.7642 18 C Isotropic = 50.1156 Anisotropy = 118.4850 XX= -60.6225 YX= -17.8109 ZX= -38.9978 XY= 5.4070 YY= 91.8133 ZY= -10.8850 XZ= -39.2969 YZ= -8.3402 ZZ= 119.1561 Eigenvalues: -69.1786 90.4199 129.1056 19 C Isotropic = 179.6000 Anisotropy = 15.4363 XX= 186.7398 YX= 1.9977 ZX= 1.7816 XY= 8.5866 YY= 177.3396 ZY= -0.1771 XZ= 6.0101 YZ= -0.5922 ZZ= 174.7206 Eigenvalues: 172.4915 176.4177 189.8908 20 C Isotropic = 75.8391 Anisotropy = 137.3854 XX= -9.7501 YX= -26.4578 ZX= -46.6178 XY= -15.9746 YY= 89.3182 ZY= -33.1637 XZ= -33.7645 YZ= -32.4315 ZZ= 147.9493 Eigenvalues: -26.5518 86.6398 167.4294 21 C Isotropic = 183.0882 Anisotropy = 14.4625 XX= 192.7178 YX= 2.1087 ZX= 0.7885 XY= -2.1816 YY= 183.6329 ZY= -1.4237 XZ= -1.7632 YZ= 0.1441 ZZ= 172.9140 Eigenvalues: 172.8639 183.6709 192.7299 22 C Isotropic = 9.0010 Anisotropy = 183.9838 XX= -73.5532 YX= 17.1844 ZX= -41.3465 XY= 20.4826 YY= 10.8260 ZY= -57.6065 XZ= -34.7330 YZ= -64.3098 ZZ= 89.7303 Eigenvalues: -82.3627 -22.2911 131.6569 23 C Isotropic = 170.1553 Anisotropy = 25.4811 XX= 175.1361 YX= 8.7607 ZX= 6.2117 XY= 13.4183 YY= 171.4649 ZY= 1.7844 XZ= 7.8702 YZ= 5.6133 ZZ= 163.8648 Eigenvalues: 159.9731 163.3501 187.1427 24 O Isotropic = -219.6741 Anisotropy = 902.3259 XX= -338.6993 YX= 212.8365 ZX= -81.2217 XY= 168.0894 YY= -476.2951 ZY= -380.5513 XZ= -82.7421 YZ= -412.6671 ZZ= 155.9722 Eigenvalues: -719.1059 -321.7929 381.8765 25 H Isotropic = 29.5195 Anisotropy = 8.6247 XX= 28.8242 YX= 0.1813 ZX= -1.1327 XY= 0.5227 YY= 25.4503 ZY= 2.7543 XZ= 0.1105 YZ= 3.3872 ZZ= 34.2839 Eigenvalues: 24.4331 28.8560 35.2693 26 H Isotropic = 29.9042 Anisotropy = 8.5445 XX= 30.6535 YX= -1.4177 ZX= 1.1861 XY= -1.7049 YY= 34.5088 ZY= -1.7920 XZ= 2.0711 YZ= -2.1990 ZZ= 24.5502 Eigenvalues: 23.9016 30.2104 35.6005 27 H Isotropic = 24.8380 Anisotropy = 9.0275 XX= 26.2131 YX= -4.9301 ZX= -0.8434 XY= -3.4764 YY= 26.9273 ZY= 0.4402 XZ= -0.0765 YZ= 0.8915 ZZ= 21.3736 Eigenvalues: 21.2941 22.3635 30.8563 28 H Isotropic = 30.0258 Anisotropy = 11.5463 XX= 32.4619 YX= 4.3079 ZX= 3.2303 XY= 3.8358 YY= 31.4228 ZY= 3.2665 XZ= 2.9534 YZ= 3.0098 ZZ= 26.1926 Eigenvalues: 24.4923 27.8617 37.7233 29 H Isotropic = 30.1293 Anisotropy = 9.0864 XX= 29.7489 YX= 0.5007 ZX= -3.1584 XY= 0.4994 YY= 28.2285 ZY= -3.5006 XZ= -3.3810 YZ= -4.1783 ZZ= 32.4106 Eigenvalues: 25.4750 28.7260 36.1869 30 H Isotropic = 29.6785 Anisotropy = 9.2874 XX= 34.9085 YX= -3.6895 ZX= -1.2878 XY= -1.1117 YY= 29.1344 ZY= 0.7164 XZ= -0.4139 YZ= 0.5183 ZZ= 24.9925 Eigenvalues: 24.8739 28.2914 35.8701 31 H Isotropic = 29.7707 Anisotropy = 7.9586 XX= 27.8391 YX= -1.6095 ZX= 1.7303 XY= -1.9448 YY= 28.4699 ZY= -3.3073 XZ= 2.1627 YZ= -1.9216 ZZ= 33.0030 Eigenvalues: 26.3401 27.8955 35.0764 32 H Isotropic = 25.9009 Anisotropy = 8.0955 XX= 28.1024 YX= 1.4605 ZX= -2.1804 XY= 2.3475 YY= 18.9009 ZY= 1.2819 XZ= -0.4997 YZ= 1.5975 ZZ= 30.6995 Eigenvalues: 18.2949 28.1100 31.2980 33 H Isotropic = 25.8818 Anisotropy = 9.9115 XX= 26.0493 YX= 1.2552 ZX= 1.9816 XY= 0.4563 YY= 32.3486 ZY= -0.8829 XZ= 4.1430 YZ= 1.2003 ZZ= 19.2476 Eigenvalues: 18.0703 27.0858 32.4895 Chemical Shielding Analysis of N(7)-protonated 3-(2-methyl-2-phenylhydrazinyl)cyclohex-2- en-1-one DFT/B3LYP/cc-pvDZ/GIAO/PCM(DMSO)</p><p>SCF GIAO Magnetic shielding tensor (ppm): 1 C Isotropic = 72.1085 Anisotropy = 177.8257 XX= 59.2648 YX= -7.2755 ZX= 53.8654 XY= -3.5678 YY= 7.2754 ZY= 64.8399 XZ= 45.5389 YZ= 66.4289 ZZ= 149.7854 Eigenvalues: -25.4800 51.1465 190.6590 2 C Isotropic = 50.1369 Anisotropy = 137.5191 XX= -8.4993 YX= 4.2013 ZX= 54.2208 XY= 5.2294 YY= 47.4544 ZY= 29.1148 XZ= 58.7230 YZ= 26.0470 ZZ= 111.4557 Eigenvalues: -31.3522 39.9467 141.8163 3 C Isotropic = 64.0960 Anisotropy = 179.1967 XX= 29.9539 YX= 51.2074 ZX= 41.1597 XY= 55.6987 YY= 6.1613 ZY= 37.5498 XZ= 38.8515 YZ= 38.4257 ZZ= 156.1729 Eigenvalues: -36.8316 45.5592 183.5605 4 C Isotropic = 66.3015 Anisotropy = 156.4818 XX= 35.9749 YX= 52.2046 ZX= 34.2849 XY= 42.9245 YY= 15.6108 ZY= 32.5661 XZ= 36.3604 YZ= 30.5719 ZZ= 147.3189 Eigenvalues: -22.8865 51.1683 170.6227 5 C Isotropic = 62.9011 Anisotropy = 186.6584 XX= -11.1450 YX= 5.7959 ZX= 72.2901 XY= 6.9877 YY= 52.5504 ZY= 40.8479 XZ= 72.0563 YZ= 40.6908 ZZ= 147.2979 Eigenvalues: -39.9948 41.3581 187.3400 6 C Isotropic = 64.1233 Anisotropy = 178.1158 XX= 54.1532 YX= -5.3704 ZX= 50.1389 XY= -9.2491 YY= -5.9150 ZY= 63.6115 XZ= 50.6264 YZ= 61.8044 ZZ= 144.1318 Eigenvalues: -35.8948 45.3976 182.8672 7 N Isotropic = 165.2710 Anisotropy = 109.4445 XX= 190.8252 YX= 34.6279 ZX= 32.9721 XY= 37.3043 YY= 149.2278 ZY= 25.0956 XZ= 41.6018 YZ= 32.8784 ZZ= 155.7600 Eigenvalues: 123.1458 134.4332 238.2340 8 C Isotropic = 153.8192 Anisotropy = 57.3376 XX= 132.9301 YX= 2.4923 ZX= -5.3357 XY= 3.9327 YY= 139.9056 ZY= -15.6599 XZ= -1.9714 YZ= -9.7197 ZZ= 188.6218 Eigenvalues: 131.6383 137.7750 192.0442 9 H Isotropic = 23.7053 Anisotropy = 9.3213 XX= 28.0931 YX= -3.9488 ZX= -1.4945 XY= -2.7490 YY= 22.5984 ZY= 0.0451 XZ= -1.8412 YZ= -0.0260 ZZ= 20.4243 Eigenvalues: 19.7882 21.4081 29.9195 10 H Isotropic = 23.8293 Anisotropy = 5.3965 XX= 25.9913 YX= 0.7614 ZX= -2.1983 XY= 0.8740 YY= 23.8728 ZY= -1.4213 XZ= -2.2388 YZ= -1.4681 ZZ= 21.6238 Eigenvalues: 20.3750 23.6859 27.4270 11 H Isotropic = 23.9439 Anisotropy = 8.0125 XX= 25.2201 YX= 3.1226 ZX= -2.2533 XY= 2.4894 YY= 25.2011 ZY= -2.0715 XZ= -2.4759 YZ= -2.1369 ZZ= 21.4103 Eigenvalues: 20.1300 22.4161 29.2855 12 H Isotropic = 23.8013 Anisotropy = 4.6024 XX= 23.6934 YX= -0.8304 ZX= -0.7778 XY= -0.8108 YY= 26.3425 ZY= -1.5006 XZ= -0.8250 YZ= -1.4976 ZZ= 21.3680 Eigenvalues: 20.6247 23.9096 26.8695 13 H Isotropic = 23.8888 Anisotropy = 5.2303 XX= 26.6437 YX= -0.8805 ZX= -1.8739 XY= -0.9250 YY= 23.7866 ZY= -0.6488 XZ= -1.9302 YZ= -0.6006 ZZ= 21.2361 Eigenvalues: 20.4068 23.8840 27.3757 14 H Isotropic = 28.9205 Anisotropy = 9.2049 XX= 25.8958 YX= 1.3703 ZX= 1.9154 XY= 0.6352 YY= 27.0334 ZY= 2.2754 XZ= 1.1207 YZ= 2.9430 ZZ= 33.8322 Eigenvalues: 25.3118 26.3926 35.0571 15 H Isotropic = 28.5767 Anisotropy = 8.6075 XX= 26.2912 YX= -1.9738 ZX= -0.0659 XY= -2.8444 YY= 29.7308 ZY= -2.5591 XZ= -0.1267 YZ= -5.9325 ZZ= 29.7082 Eigenvalues: 23.9578 27.4574 34.3150 16 H Isotropic = 28.6196 Anisotropy = 7.1254 XX= 29.9507 YX= -1.2561 ZX= -1.8305 XY= -0.8552 YY= 24.3373 ZY= -1.0026 XZ= -3.1295 YZ= -0.6388 ZZ= 31.5708 Eigenvalues: 23.9156 28.5734 33.3699 17 N Isotropic = 143.6259 Anisotropy = 85.2768 XX= 169.2461 YX= 21.7908 ZX= 34.4707 XY= 25.1870 YY= 126.6625 ZY= 24.9072 XZ= 20.7509 YZ= 29.6349 ZZ= 134.9691 Eigenvalues: 103.2295 127.1711 200.4771 18 C Isotropic = 42.6182 Anisotropy = 105.2812 XX= -52.2548 YX= -12.6006 ZX= -32.2288 XY= 15.5182 YY= 75.2229 ZY= -8.5958 XZ= -32.5327 YZ= -6.1762 ZZ= 104.8867 Eigenvalues: -58.6657 73.7147 112.8057 19 C Isotropic = 165.7356 Anisotropy = 16.0947 XX= 172.8370 YX= 2.3449 ZX= 1.2105 XY= 9.8558 YY= 163.2258 ZY= 0.2093 XZ= 5.6209 YZ= 0.3252 ZZ= 161.1442 Eigenvalues: 159.1415 161.6000 176.4655 20 C Isotropic = 69.6517 Anisotropy = 128.6465 XX= -3.8252 YX= -23.8358 ZX= -42.2265 XY= -11.7748 YY= 74.9061 ZY= -33.0953 XZ= -27.7330 YZ= -30.3702 ZZ= 137.8742 Eigenvalues: -18.7423 72.2814 155.4160 21 C Isotropic = 169.0358 Anisotropy = 16.8346 XX= 180.2226 YX= 1.7788 ZX= 1.4434 XY= -2.4751 YY= 171.5747 ZY= -1.2768 XZ= -3.0097 YZ= -0.6537 ZZ= 155.3101 Eigenvalues: 155.2273 171.6213 180.2589 22 C Isotropic = 5.0400 Anisotropy = 162.1278 XX= -65.0513 YX= 17.0478 ZX= -33.8125 XY= 19.6244 YY= 4.9541 ZY= -51.4197 XZ= -27.1850 YZ= -60.1869 ZZ= 75.2173 Eigenvalues: -72.1849 -25.8203 113.1252 23 C Isotropic = 156.4496 Anisotropy = 27.1512 XX= 162.2486 YX= 9.3603 ZX= 6.3498 XY= 13.8259 YY= 157.8290 ZY= 1.9840 XZ= 8.5002 YZ= 5.9802 ZZ= 149.2711 Eigenvalues: 145.6133 149.1851 174.5504 24 O Isotropic = -247.8904 Anisotropy = 896.8328 XX= -329.6517 YX= 239.8984 ZX= -58.4254 XY= 189.1778 YY= -533.6790 ZY= -388.3986 XZ= -55.2781 YZ= -433.7678 ZZ= 119.6594 Eigenvalues: -795.5747 -298.0947 349.9981 25 H Isotropic = 28.9806 Anisotropy = 7.4274 XX= 28.6157 YX= 0.3464 ZX= -0.9597 XY= 0.4607 YY= 25.3133 ZY= 2.4966 XZ= 0.3135 YZ= 3.1116 ZZ= 33.0130 Eigenvalues: 24.3455 28.6642 33.9322 26 H Isotropic = 29.3907 Anisotropy = 6.9472 XX= 30.3793 YX= -1.1064 ZX= 1.0034 XY= -1.5023 YY= 33.0301 ZY= -1.4847 XZ= 1.8269 YZ= -1.7788 ZZ= 24.7626 Eigenvalues: 24.2290 29.9209 34.0222 27 H Isotropic = 24.7277 Anisotropy = 8.1207 XX= 25.9395 YX= -4.5966 ZX= -1.0118 XY= -3.6519 YY= 26.0239 ZY= -0.3367 XZ= -0.3765 YZ= 0.4475 ZZ= 22.2195 Eigenvalues: 21.5387 22.5028 30.1415 28 H Isotropic = 29.5077 Anisotropy = 9.8921 XX= 32.0056 YX= 3.6898 ZX= 2.7747 XY= 3.1293 YY= 30.8768 ZY= 2.7449 XZ= 2.2651 YZ= 2.2872 ZZ= 25.6406 Eigenvalues: 24.4154 28.0052 36.1024 29 H Isotropic = 29.5216 Anisotropy = 7.8729 XX= 29.6091 YX= 0.3479 ZX= -2.9491 XY= 0.2839 YY= 28.0065 ZY= -3.2653 XZ= -3.0730 YZ= -3.8287 ZZ= 30.9492 Eigenvalues: 25.0925 28.7021 34.7702 30 H Isotropic = 29.4193 Anisotropy = 7.6722 XX= 33.6056 YX= -3.4457 ZX= -1.0428 XY= -0.8875 YY= 29.1809 ZY= 0.3890 XZ= -0.1370 YZ= 0.0748 ZZ= 25.4716 Eigenvalues: 25.4272 28.2967 34.5341 31 H Isotropic = 29.2245 Anisotropy = 6.8152 XX= 27.8521 YX= -1.5028 ZX= 1.8904 XY= -1.6317 YY= 28.3088 ZY= -3.0615 XZ= 2.0451 YZ= -1.5791 ZZ= 31.5125 Eigenvalues: 26.4962 27.4093 33.7679 32 H Isotropic = 25.3888 Anisotropy = 6.0344 XX= 27.6411 YX= 1.2682 ZX= -1.2917 XY= 2.0952 YY= 19.3633 ZY= 1.2911 XZ= 0.2602 YZ= 1.5228 ZZ= 29.1619 Eigenvalues: 18.8228 27.9319 29.4117 33 H Isotropic = 25.4329 Anisotropy = 8.1170 XX= 26.2446 YX= 1.4096 ZX= 1.8035 XY= 0.6592 YY= 30.4049 ZY= -0.3950 XZ= 3.8145 YZ= 1.9313 ZZ= 19.6492 Eigenvalues: 18.6036 26.8509 30.8443</p><p>Chemical Shielding Analysis of N(8)-protonated 3-(2-methyl-2-phenylhydrazinyl)cyclohex-2- en-1-one HF/cc-pvDZ/GIAO/PCM(DMSO)</p><p>SCF GIAO Magnetic shielding tensor (ppm): 1 C Isotropic = 80.0644 Anisotropy = 184.6509 XX= 66.4114 YX= -8.0231 ZX= 52.3857 XY= -10.7298 YY= 60.7757 ZY= -97.0996 XZ= 43.6740 YZ= -100.1631 ZZ= 113.0062 Eigenvalues: -21.2278 58.2561 203.1651 2 C Isotropic = 62.4093 Anisotropy = 133.5105 XX= -8.4824 YX= -22.9932 ZX= 52.4469 XY= -21.5579 YY= 88.7963 ZY= -34.9546 XZ= 52.9661 YZ= -30.7249 ZZ= 106.9141 Eigenvalues: -29.6572 65.4688 151.4163 3 C Isotropic = 68.6978 Anisotropy = 197.3106 XX= 33.4052 YX= -64.8730 ZX= 24.3148 XY= -69.6618 YY= 40.6763 ZY= -83.1839 XZ= 21.3746 YZ= -84.0988 ZZ= 132.0118 Eigenvalues: -42.7367 48.5919 200.2382 4 C Isotropic = 78.1672 Anisotropy = 165.1356 XX= 51.2395 YX= -59.5977 ZX= 13.7767 XY= -51.4477 YY= 53.3703 ZY= -74.2932 XZ= 16.8821 YZ= -72.8688 ZZ= 129.8917 Eigenvalues: -17.4946 63.7385 188.2576 5 C Isotropic = 65.5050 Anisotropy = 204.8752 XX= -20.2106 YX= -31.5931 ZX= 70.4845 XY= -32.9756 YY= 90.3632 ZY= -64.8447 XZ= 71.9714 YZ= -64.9674 ZZ= 126.3622 Eigenvalues: -49.3868 43.8132 202.0884 6 C Isotropic = 69.4087 Anisotropy = 194.8633 XX= 52.8642 YX= -6.5793 ZX= 56.3359 XY= -1.9143 YY= 52.9437 ZY= -102.5630 XZ= 59.6692 YZ= -102.0344 ZZ= 102.4182 Eigenvalues: -40.3490 49.2575 199.3176 7 N Isotropic = 196.9653 Anisotropy = 31.0128 XX= 210.1160 YX= -12.3156 ZX= -5.2270 XY= -14.2776 YY= 192.6449 ZY= -1.9061 XZ= -8.1201 YZ= -9.7869 ZZ= 188.1350 Eigenvalues: 178.2785 194.9769 217.6405 8 N Isotropic = 151.7889 Anisotropy = 83.9098 XX= 184.4516 YX= -36.0103 ZX= 11.9373 XY= -38.8159 YY= 129.2140 ZY= -20.6398 XZ= 2.9819 YZ= -23.7830 ZZ= 141.7009 Eigenvalues: 102.8213 144.8165 207.7288 9 C Isotropic = 40.0614 Anisotropy = 163.8462 XX= -62.1256 YX= 29.8963 ZX= -49.2242 XY= 10.5040 YY= 51.0904 ZY= 27.9424 XZ= -51.2673 YZ= 30.2505 ZZ= 131.2193 Eigenvalues: -79.8805 50.7725 149.2922 10 C Isotropic = 178.8524 Anisotropy = 16.1539 XX= 185.0945 YX= -3.0005 ZX= 1.6384 XY= -10.5021 YY= 177.5603 ZY= -1.6295 XZ= 4.4443 YZ= 0.2584 ZZ= 173.9024 Eigenvalues: 172.5271 174.4085 189.6216 11 C Isotropic = 101.0076 Anisotropy = 99.5842 XX= 57.0144 YX= 27.8791 ZX= -32.9989 XY= 26.3976 YY= 91.7209 ZY= 28.1569 XZ= -18.6520 YZ= 28.7085 ZZ= 154.2876 Eigenvalues: 31.2562 104.3696 167.3971 12 C Isotropic = 183.5734 Anisotropy = 12.3004 XX= 191.6959 YX= -2.1982 ZX= 1.5234 XY= 0.8900 YY= 184.3839 ZY= 2.0681 XZ= -0.0992 YZ= 0.9699 ZZ= 174.6404 Eigenvalues: 174.3719 184.5748 191.7737 13 C Isotropic = 7.7648 Anisotropy = 189.1989 XX= -63.0564 YX= -7.9374 ZX= -45.3564 XY= -8.7373 YY= -16.0636 ZY= 53.0055 XZ= -39.9916 YZ= 58.7385 ZZ= 102.4145 Eigenvalues: -74.0413 -36.5616 133.8975 14 C Isotropic = 170.4828 Anisotropy = 23.5591 XX= 173.2085 YX= -8.6630 ZX= 4.6828 XY= -12.2857 YY= 175.2957 ZY= -1.3349 XZ= 4.1622 YZ= -6.0965 ZZ= 162.9442 Eigenvalues: 161.2961 163.9635 186.1888 15 O Isotropic = -168.6602 Anisotropy = 824.0273 XX= -303.8633 YX= -194.2091 ZX= -114.0042 XY= -158.2291 YY= -456.6583 ZY= 249.7545 XZ= -101.4549 YZ= 282.9396 ZZ= 254.5410 Eigenvalues: -608.9266 -277.7454 380.6914 16 C Isotropic = 160.6895 Anisotropy = 60.1497 XX= 141.8969 YX= -7.7389 ZX= -5.8799 XY= -6.6134 YY= 140.2427 ZY= -3.9437 XZ= -4.9556 YZ= -6.6723 ZZ= 199.9289 Eigenvalues: 132.9904 148.2887 200.7893 17 H Isotropic = 25.3495 Anisotropy = 11.3678 XX= 25.9485 YX= 1.8725 ZX= 0.4702 XY= 2.6412 YY= 30.1272 ZY= 5.4522 XZ= -0.3679 YZ= 4.8743 ZZ= 19.9728 Eigenvalues: 17.7227 25.3978 32.9280 18 H Isotropic = 23.9113 Anisotropy = 9.0991 XX= 27.8581 YX= 3.9536 ZX= -0.6890 XY= 3.5730 YY= 23.2824 ZY= 1.6080 XZ= -0.7963 YZ= 1.6896 ZZ= 20.5932 Eigenvalues: 19.0545 22.7020 29.9773 19 H Isotropic = 23.8219 Anisotropy = 5.4429 XX= 26.4438 YX= 0.6474 ZX= -2.3165 XY= 0.6332 YY= 23.0090 ZY= 2.1614 XZ= -2.3108 YZ= 2.1776 ZZ= 22.0130 Eigenvalues: 19.5585 24.4567 27.4506 20 H Isotropic = 23.9606 Anisotropy = 8.2655 XX= 25.8223 YX= -1.1950 ZX= -3.2459 XY= -1.1710 YY= 23.7189 ZY= 3.5515 XZ= -3.4786 YZ= 3.5730 ZZ= 22.3406 Eigenvalues: 18.8188 23.5920 29.4710 21 H Isotropic = 23.7621 Anisotropy = 4.4332 XX= 24.3706 YX= 1.0888 ZX= -1.0848 XY= 1.0274 YY= 24.6826 ZY= 2.9748 XZ= -0.9484 YZ= 2.9619 ZZ= 22.2331 Eigenvalues: 19.7962 24.7726 26.7175 22 H Isotropic = 23.9027 Anisotropy = 5.1468 XX= 26.5823 YX= 1.3689 ZX= -1.8407 XY= 1.2014 YY= 23.4438 ZY= 2.1227 XZ= -1.9630 YZ= 1.9990 ZZ= 21.6818 Eigenvalues: 19.5702 24.8039 27.3339 23 H Isotropic = 26.5685 Anisotropy = 8.8436 XX= 28.4374 YX= -1.1791 ZX= 2.4184 XY= -0.7920 YY= 32.1769 ZY= 1.0332 XZ= 4.8162 YZ= -0.6299 ZZ= 19.0913 Eigenvalues: 17.8366 29.4047 32.4643 24 H Isotropic = 30.0656 Anisotropy = 8.2045 XX= 31.4976 YX= 1.4597 ZX= 1.6596 XY= 1.5014 YY= 33.7572 ZY= 2.3612 XZ= 2.6619 YZ= 2.8825 ZZ= 24.9421 Eigenvalues: 23.8292 30.8324 35.5353 25 H Isotropic = 29.6686 Anisotropy = 8.2893 XX= 29.1619 YX= -0.1341 ZX= -1.5842 XY= -0.7610 YY= 26.0407 ZY= -3.0815 XZ= -0.4557 YZ= -3.7394 ZZ= 33.8031 Eigenvalues: 24.6200 29.1909 35.1948 26 H Isotropic = 26.6970 Anisotropy = 8.5697 XX= 29.3986 YX= 3.9612 ZX= 0.3517 XY= 3.6580 YY= 27.5906 ZY= 0.0523 XZ= 0.3555 YZ= -0.8583 ZZ= 23.1016 Eigenvalues: 22.9279 24.7529 32.4101 27 H Isotropic = 30.2804 Anisotropy = 9.1808 XX= 29.9291 YX= -0.5668 ZX= -2.9557 XY= -0.5500 YY= 27.6615 ZY= 3.2259 XZ= -3.1771 YZ= 3.9269 ZZ= 33.2506 Eigenvalues: 25.6998 28.7405 36.4009 28 H Isotropic = 30.1842 Anisotropy = 11.5618 XX= 31.6144 YX= -4.4633 ZX= 2.5722 XY= -4.1427 YY= 33.1100 ZY= -2.9118 XZ= 2.4259 YZ= -2.6700 ZZ= 25.8283 Eigenvalues: 24.6623 27.9982 37.8920 29 H Isotropic = 29.8649 Anisotropy = 9.2515 XX= 35.4845 YX= 3.1904 ZX= -0.6865 XY= 0.6476 YY= 29.0107 ZY= -0.0895 XZ= -0.3479 YZ= 0.1532 ZZ= 25.0996 Eigenvalues: 25.0694 28.4928 36.0326 30 H Isotropic = 29.9090 Anisotropy = 8.0283 XX= 28.1437 YX= 1.3932 ZX= 2.1235 XY= 1.4706 YY= 27.7747 ZY= 2.4178 XZ= 2.4955 YZ= 1.1529 ZZ= 33.8085 Eigenvalues: 26.5076 27.9580 35.2612 31 H Isotropic = 28.4217 Anisotropy = 8.4388 XX= 26.2332 YX= 1.9374 ZX= 0.8505 XY= 3.2119 YY= 27.4127 ZY= 1.9569 XZ= 0.5460 YZ= 4.9833 ZZ= 31.6192 Eigenvalues: 23.7552 27.4623 34.0476 32 H Isotropic = 28.2058 Anisotropy = 7.6781 XX= 30.7359 YX= 1.3749 ZX= -1.2558 XY= 1.7316 YY= 23.0658 ZY= -0.9807 XZ= -2.9848 YZ= -1.8419 ZZ= 30.8158 Eigenvalues: 22.6356 28.6574 33.3245 33 H Isotropic = 28.8626 Anisotropy = 10.2411 XX= 26.2605 YX= -2.7737 ZX= 1.7476 XY= -1.1625 YY= 28.9878 ZY= -4.3604 XZ= 0.8300 YZ= -5.3509 ZZ= 31.3396 Eigenvalues: 24.6660 26.2319 35.6900</p><p>Chemical Shielding Analysis of N(8)-protonated 3-(2-methyl-2-phenylhydrazinyl)cyclohex-2- en-1-one DFT/B3LYP/cc-pvDZ/GIAO/PCM(DMSO)</p><p>SCF GIAO Magnetic shielding tensor (ppm): 1 C Isotropic = 73.8055 Anisotropy = 170.0135 XX= 56.1774 YX= 40.4092 ZX= -7.6266 XY= 28.1826 YY= 160.1934 ZY= 60.2247 XZ= 1.3555 YZ= 55.8148 ZZ= 5.0455 Eigenvalues: -17.0454 51.3140 187.1478 2 C Isotropic = 51.2732 Anisotropy = 110.6274 XX= -9.6684 YX= 43.4944 ZX= -1.9761 XY= 47.0790 YY= 108.3469 ZY= 5.2560 XZ= -5.0288 YZ= 17.2292 ZZ= 55.1411 Eigenvalues: -25.6426 54.4374 125.0248 3 C Isotropic = 60.9646 Anisotropy = 181.0066 XX= 15.2214 YX= 33.3995 ZX= 47.2284 XY= 32.3193 YY= 159.9509 ZY= 39.9063 XZ= 52.4459 YZ= 38.7201 ZZ= 7.7216 Eigenvalues: -38.7491 40.0072 181.6357 4 C Isotropic = 67.9426 Anisotropy = 162.4662 XX= 28.3748 YX= 27.7193 ZX= 44.1621 XY= 24.1782 YY= 157.0247 ZY= 37.6043 XZ= 41.3825 YZ= 39.7879 ZZ= 18.4281 Eigenvalues: -20.5382 48.1126 176.2534 5 C Isotropic = 58.6956 Anisotropy = 189.6300 XX= -24.2984 YX= 59.2355 ZX= 2.3871 XY= 62.9397 YY= 153.9025 ZY= 42.2691 XZ= 1.7284 YZ= 42.7045 ZZ= 46.4828 Eigenvalues: -44.5806 35.5519 185.1156 6 C Isotropic = 60.7549 Anisotropy = 180.3690 XX= 43.9715 YX= 41.3572 ZX= -6.1740 XY= 42.7829 YY= 149.6023 ZY= 60.9248 XZ= -10.3363 YZ= 63.2270 ZZ= -11.3091 Eigenvalues: -38.5025 39.7663 181.0009 7 N Isotropic = 158.5996 Anisotropy = 35.5175 XX= 167.7913 YX= 10.8768 ZX= 13.6368 XY= 18.6759 YY= 166.8830 ZY= -7.5868 XZ= 14.7353 YZ= -15.4153 ZZ= 141.1246 Eigenvalues: 127.7711 165.7499 182.2780 8 N Isotropic = 107.1146 Anisotropy = 95.0691 XX= 139.5604 YX= 45.6688 ZX= 16.2662 XY= 41.9251 YY= 106.0418 ZY= -12.2728 XZ= 23.7834 YZ= -16.1609 ZZ= 75.7416 Eigenvalues: 52.4544 98.3954 170.4940 9 C Isotropic = 34.7996 Anisotropy = 151.3306 XX= -51.0961 YX= -49.7772 ZX= 6.6018 XY= -26.9066 YY= 36.7198 ZY= -35.6997 XZ= 20.3886 YZ= -34.9639 ZZ= 118.7750 Eigenvalues: -65.4809 34.1929 135.6867 10 C Isotropic = 161.4399 Anisotropy = 17.2258 XX= 166.4074 YX= 2.3713 ZX= 3.1480 XY= 12.0720 YY= 161.3026 ZY= 3.2718 XZ= 2.4017 YZ= 5.3766 ZZ= 156.6099 Eigenvalues: 153.7867 157.6093 172.9238 11 C Isotropic = 90.9798 Anisotropy = 96.4540 XX= 59.6546 YX= -26.2934 ZX= -0.4810 XY= -18.3346 YY= 69.0299 ZY= -29.8347 XZ= -10.8462 YZ= -31.6828 ZZ= 144.2549 Eigenvalues: 35.9020 81.7549 155.2824 12 C Isotropic = 166.1759 Anisotropy = 14.4881 XX= 175.2593 YX= 4.0133 ZX= 1.4857 XY= -1.6914 YY= 161.8514 ZY= 7.5827 XZ= 1.8166 YZ= 6.9824 ZZ= 161.4169 Eigenvalues: 154.3415 168.3515 175.8346 13 C Isotropic = -2.5888 Anisotropy = 177.4819 XX= -69.1169 YX= -13.6386 ZX= 10.0811 XY= -10.4954 YY= -37.2938 ZY= -53.7855 XZ= 2.1538 YZ= -46.8191 ZZ= 98.6444 Eigenvalues: -74.1065 -49.3924 115.7325 14 C Isotropic = 153.3632 Anisotropy = 23.3370 XX= 153.8479 YX= 8.7952 ZX= 3.5979 XY= 6.9246 YY= 158.7331 ZY= 11.6086 XZ= 5.7218 YZ= 5.5882 ZZ= 147.5085 Eigenvalues: 142.8348 148.3336 168.9212 15 O Isotropic = -216.1205 Anisotropy = 834.7657 XX= -400.7978 YX= 161.1837 ZX= 143.7013 XY= 168.4602 YY= -475.7090 ZY= -322.1686 XZ= 96.0222 YZ= -269.2121 ZZ= 228.1452 Eigenvalues: -709.1312 -279.6204 340.3900 16 C Isotropic = 152.0139 Anisotropy = 53.3535 XX= 127.5631 YX= 0.3599 ZX= 12.2214 XY= 8.3608 YY= 162.3399 ZY= -23.9414 XZ= 10.5206 YZ= -21.5663 ZZ= 166.1387 Eigenvalues: 121.2228 147.2359 187.5829 17 H Isotropic = 22.3897 Anisotropy = 9.2922 XX= 20.9463 YX= -0.7601 ZX= 0.0958 XY= -3.2934 YY= 19.9582 ZY= 4.6607 XZ= -0.9310 YZ= 3.7386 ZZ= 26.2646 Eigenvalues: 17.1377 21.4469 28.5846 18 H Isotropic = 23.5093 Anisotropy = 9.2396 XX= 28.4360 YX= -1.9104 ZX= -2.9657 XY= -1.5844 YY= 19.7637 ZY= -0.8571 XZ= -2.4730 YZ= -0.5324 ZZ= 22.3281 Eigenvalues: 18.9053 21.9535 29.6690 19 H Isotropic = 23.4054 Anisotropy = 5.3017 XX= 25.7659 YX= -1.9124 ZX= 0.8630 XY= -1.8960 YY= 20.8249 ZY= -1.5055 XZ= 0.8265 YZ= -1.4783 ZZ= 23.6253 Eigenvalues: 19.8118 23.4645 26.9398 20 H Isotropic = 23.4402 Anisotropy = 8.5485 XX= 25.0167 YX= -1.8650 ZX= 3.2165 XY= -2.0234 YY= 20.2364 ZY= -1.9586 XZ= 3.2386 YZ= -2.0214 ZZ= 25.0676 Eigenvalues: 19.3669 21.8146 29.1392 21 H Isotropic = 23.3347 Anisotropy = 4.5093 XX= 23.5068 YX= -0.6839 ZX= -0.7693 XY= -0.3775 YY= 20.7055 ZY= -1.5244 XZ= -0.7340 YZ= -1.5399 ZZ= 25.7918 Eigenvalues: 20.1269 23.5364 26.3409 22 H Isotropic = 23.4063 Anisotropy = 5.1620 XX= 26.4293 YX= -1.5313 ZX= -0.6291 XY= -1.5751 YY= 20.5698 ZY= -0.8244 XZ= -0.4657 YZ= -0.8015 ZZ= 23.2199 Eigenvalues: 19.9248 23.4465 26.8476 23 H Isotropic = 25.0542 Anisotropy = 8.8034 XX= 27.5321 YX= 1.9214 ZX= -0.6812 XY= 4.6513 YY= 27.0711 ZY= 4.1172 XZ= -0.9807 YZ= 2.7004 ZZ= 20.5594 Eigenvalues: 18.5866 25.6529 30.9231 24 H Isotropic = 29.4374 Anisotropy = 5.6697 XX= 31.6990 YX= -0.3504 ZX= -1.4807 XY= 0.2339 YY= 28.2725 ZY= 3.5028 XZ= -2.0656 YZ= 3.8087 ZZ= 28.3407 Eigenvalues: 24.4436 30.6514 33.2172 25 H Isotropic = 28.6906 Anisotropy = 7.3186 XX= 27.8690 YX= 0.0727 ZX= 1.3285 XY= 1.1376 YY= 30.5411 ZY= -4.1061 XZ= 0.9892 YZ= -4.3411 ZZ= 27.6617 Eigenvalues: 24.1839 28.3182 33.5697 26 H Isotropic = 26.0436 Anisotropy = 7.1055 XX= 28.6954 YX= -2.1427 ZX= -2.1523 XY= -2.9872 YY= 25.2715 ZY= 1.2068 XZ= -2.1089 YZ= 0.0176 ZZ= 24.1640 Eigenvalues: 23.1810 24.1693 30.7807 27 H Isotropic = 29.3637 Anisotropy = 7.4849 XX= 28.9747 YX= -0.7493 ZX= 1.4453 XY= -0.7045 YY= 25.4790 ZY= -1.6205 XZ= 1.6387 YZ= -1.0651 ZZ= 33.6374 Eigenvalues: 25.1989 28.5385 34.3537 28 H Isotropic = 29.3586 Anisotropy = 9.8149 XX= 30.3656 YX= 3.8181 ZX= 1.2402 XY= 3.4441 YY= 31.6783 ZY= 3.1281 XZ= 1.3365 YZ= 3.5794 ZZ= 26.0319 Eigenvalues: 24.4401 27.7338 35.9019 29 H Isotropic = 29.1400 Anisotropy = 7.3235 XX= 33.5238 YX= -2.7932 ZX= -0.3456 XY= -0.9447 YY= 27.0080 ZY= 1.1718 XZ= 1.1499 YZ= 1.3465 ZZ= 26.8883 Eigenvalues: 25.3652 28.0325 34.0224 30 H Isotropic = 28.9856 Anisotropy = 6.6698 XX= 28.6963 YX= 0.7466 ZX= -3.1523 XY= 0.7692 YY= 27.7705 ZY= -1.1796 XZ= -2.9489 YZ= -2.4972 ZZ= 30.4901 Eigenvalues: 26.1764 27.3484 33.4322 31 H Isotropic = 27.9192 Anisotropy = 7.2190 XX= 27.0521 YX= -0.5779 ZX= -0.5301 XY= -0.7325 YY= 24.2907 ZY= -1.9011 XZ= -1.6994 YZ= -0.1688 ZZ= 32.4149 Eigenvalues: 23.9520 27.0738 32.7319 32 H Isotropic = 27.1648 Anisotropy = 5.6345 XX= 29.9450 YX= -1.3229 ZX= -1.2242 XY= -2.0837 YY= 26.8564 ZY= -3.3227 XZ= -0.5172 YZ= -4.5966 ZZ= 24.6930 Eigenvalues: 21.3214 29.2519 30.9211 33 H Isotropic = 28.1533 Anisotropy = 9.3958 XX= 26.3974 YX= 1.8381 ZX= -0.2053 XY= 1.6693 YY= 33.2484 ZY= -2.7799 XZ= -1.1537 YZ= -2.3987 ZZ= 24.8142 Eigenvalues: 24.0669 25.9760 34.4172</p><p>Chemical Shielding Analysis of O-protonated 3-(2-methyl-2-phenylhydrazinyl)cyclohex-2- en-1-one HF/cc-pvDZ/GIAO/PCM(DMSO)</p><p>SCF GIAO Magnetic shielding tensor (ppm): 1 C Isotropic = 87.3363 Anisotropy = 166.3781 XX= 115.7586 YX= 70.0930 ZX= 49.9331 XY= 81.7008 YY= 113.9732 ZY= -4.6851 XZ= 55.3366 YZ= -4.6658 ZZ= 32.2770 Eigenvalues: -8.1212 71.8751 198.2550 2 C Isotropic = 52.3874 Anisotropy = 163.4446 XX= 67.7104 YX= 95.1847 ZX= -1.6928 XY= 101.7874 YY= 51.3922 ZY= 25.0767 XZ= 1.6750 YZ= 31.0149 ZZ= 38.0596 Eigenvalues: -44.5428 40.3545 161.3505 3 C Isotropic = 67.9527 Anisotropy = 195.8308 XX= 124.6220 YX= 71.2765 ZX= 12.2056 XY= 71.8144 YY= 112.2765 ZY= 48.0114 XZ= 16.2322 YZ= 49.0027 ZZ= -33.0402 Eigenvalues: -48.1024 53.4540 198.5066 4 C Isotropic = 89.4273 Anisotropy = 163.0165 XX= 131.3937 YX= 62.5811 ZX= 9.8677 XY= 55.1799 YY= 133.5746 ZY= 35.0402 XZ= 20.5355 YZ= 36.1731 ZZ= 3.3136 Eigenvalues: -5.7843 75.9612 198.1049 5 C Isotropic = 80.5348 Anisotropy = 180.4115 XX= 90.5766 YX= 109.9674 ZX= 2.6136 XY= 108.3332 YY= 82.4867 ZY= 32.7873 XZ= 3.0345 YZ= 35.2175 ZZ= 68.5409 Eigenvalues: -28.1076 68.9028 200.8091 6 C Isotropic = 68.1517 Anisotropy = 195.4000 XX= 85.7047 YX= 95.5479 ZX= 62.0581 XY= 94.5069 YY= 105.5056 ZY= -8.8575 XZ= 61.2495 YZ= -7.0563 ZZ= 13.2447 Eigenvalues: -47.2486 53.2853 198.4184 7 N Isotropic = 204.8130 Anisotropy = 82.7573 XX= 247.1498 YX= -28.7604 ZX= -30.0375 XY= -26.0016 YY= 192.5196 ZY= -33.0429 XZ= -10.0576 YZ= -8.3159 ZZ= 174.7697 Eigenvalues: 150.4056 204.0489 259.9846 8 N Isotropic = 115.1708 Anisotropy = 97.8868 XX= 133.6352 YX= 22.6059 ZX= 32.7610 XY= 31.7962 YY= 112.3454 ZY= -75.5771 XZ= 37.3578 YZ= -72.0574 ZZ= 99.5318 Eigenvalues: 15.3046 149.7791 180.4286 9 C Isotropic = 5.7337 Anisotropy = 225.5939 XX= -66.1734 YX= -52.2984 ZX= 67.9522 XY= -52.9798 YY= 27.0758 ZY= -74.7249 XZ= 53.2943 YZ= -93.6614 ZZ= 56.2987 Eigenvalues: -95.1900 -43.7385 156.1296 10 C Isotropic = 176.8638 Anisotropy = 17.6202 XX= 182.4469 YX= 2.2812 ZX= -8.1727 XY= -2.9168 YY= 173.1318 ZY= -0.4770 XZ= -10.1315 YZ= -1.1933 ZZ= 175.0127 Eigenvalues: 168.6814 173.2993 188.6106 11 C Isotropic = 115.7892 Anisotropy = 95.4329 XX= 103.2561 YX= 0.4730 ZX= 39.3826 XY= 6.8706 YY= 122.4312 ZY= -45.2710 XZ= 43.8312 YZ= -47.9162 ZZ= 121.6804 Eigenvalues: 52.3916 115.5649 179.4111 12 C Isotropic = 184.2260 Anisotropy = 9.4109 XX= 183.2946 YX= 5.5062 ZX= -4.4927 XY= 6.5729 YY= 183.1353 ZY= 3.2561 XZ= -6.2233 YZ= 4.1567 ZZ= 186.2480 Eigenvalues: 173.8452 188.3329 190.4999 13 C Isotropic = 2.8232 Anisotropy = 206.8097 XX= 14.6235 YX= -13.6486 ZX= 59.7855 XY= -10.2357 YY= -20.3886 ZY= -126.8889 XZ= 66.8398 YZ= -107.2244 ZZ= 14.2348 Eigenvalues: -129.3648 -2.8619 140.6964 14 C Isotropic = 175.9164 Anisotropy = 17.8301 XX= 178.3607 YX= -3.3198 ZX= -10.2646 XY= 0.6428 YY= 169.9150 ZY= 1.7214 XZ= -6.5480 YZ= 3.6333 ZZ= 179.4735 Eigenvalues: 168.9846 170.9614 187.8032 15 C Isotropic = 168.8229 Anisotropy = 47.2241 XX= 157.1487 YX= -1.6457 ZX= -2.3437 XY= -1.3759 YY= 164.1016 ZY= -22.3015 XZ= -7.9034 YZ= -23.8143 ZZ= 185.2186 Eigenvalues: 147.5565 158.6066 200.3057 16 O Isotropic = 188.1916 Anisotropy = 167.6554 XX= 106.7274 YX= -42.9177 ZX= 70.3706 XY= -33.6791 YY= 227.4752 ZY= -42.5733 XZ= 77.7270 YZ= -31.5075 ZZ= 230.3721 Eigenvalues: 69.6012 195.0116 299.9619 17 H Isotropic = 24.8002 Anisotropy = 9.0411 XX= 24.7338 YX= -3.7316 ZX= 2.1482 XY= -4.1429 YY= 22.7840 ZY= -2.9684 XZ= 2.5086 YZ= -2.2209 ZZ= 26.8827 Eigenvalues: 19.6389 23.9340 30.8276 18 H Isotropic = 24.2010 Anisotropy = 5.2906 XX= 24.5107 YX= -3.5997 ZX= -0.5160 XY= -3.7410 YY= 23.5161 ZY= -0.5503 XZ= -0.0722 YZ= -0.6772 ZZ= 24.5761 Eigenvalues: 20.2110 24.6640 27.7280 19 H Isotropic = 24.9745 Anisotropy = 8.7479 XX= 26.0451 YX= -4.9032 ZX= -2.4871 XY= -4.8878 YY= 24.6771 ZY= 0.1113 XZ= -1.8471 YZ= 0.3952 ZZ= 24.2013 Eigenvalues: 20.0253 24.0918 30.8064 20 H Isotropic = 24.6663 Anisotropy = 3.4618 XX= 23.9632 YX= -2.6589 ZX= -1.0502 XY= -2.7499 YY= 23.3587 ZY= -0.8045 XZ= -0.8215 YZ= -0.7046 ZZ= 26.6771 Eigenvalues: 20.7038 26.3210 26.9742 21 H Isotropic = 24.1635 Anisotropy = 4.8308 XX= 23.8372 YX= -3.2147 ZX= -0.0113 XY= -3.0947 YY= 23.5247 ZY= -1.6890 XZ= -0.0036 YZ= -1.4070 ZZ= 25.1286 Eigenvalues: 20.2526 24.8538 27.3840 22 H Isotropic = 24.0286 Anisotropy = 8.5341 XX= 25.0493 YX= 1.0765 ZX= -2.9759 XY= 0.2435 YY= 24.0514 ZY= 5.6529 XZ= -3.9730 YZ= 4.9447 ZZ= 22.9853 Eigenvalues: 17.0158 25.3520 29.7181 23 H Isotropic = 29.4308 Anisotropy = 7.8219 XX= 28.6774 YX= 2.1714 ZX= -0.6652 XY= 3.0022 YY= 28.2570 ZY= 3.7786 XZ= -0.0192 YZ= 4.8155 ZZ= 31.3580 Eigenvalues: 24.0470 29.6000 34.6454 24 H Isotropic = 29.4698 Anisotropy = 9.0388 XX= 30.2550 YX= -3.0928 ZX= 0.5954 XY= -3.3240 YY= 32.1763 ZY= -2.5787 XZ= 1.5233 YZ= -3.2256 ZZ= 25.9782 Eigenvalues: 24.8223 28.0915 35.4957 25 H Isotropic = 26.8691 Anisotropy = 10.6860 XX= 31.2501 YX= 2.6026 ZX= 0.9494 XY= 5.7361 YY= 25.5349 ZY= 3.4987 XZ= 1.2933 YZ= 2.1696 ZZ= 23.8225 Eigenvalues: 21.3738 25.2405 33.9931 26 H Isotropic = 30.3554 Anisotropy = 9.2913 XX= 27.8116 YX= -0.3489 ZX= 2.0581 XY= 0.6183 YY= 29.8562 ZY= -4.6136 XZ= 1.8346 YZ= -3.9751 ZZ= 33.3984 Eigenvalues: 26.0493 28.4674 36.5496 27 H Isotropic = 30.1041 Anisotropy = 12.2228 XX= 34.1546 YX= -0.7769 ZX= -5.6033 XY= -0.2714 YY= 26.5998 ZY= 1.8694 XZ= -5.8825 YZ= 2.1362 ZZ= 29.5579 Eigenvalues: 24.6297 27.4300 38.2527 28 H Isotropic = 29.6333 Anisotropy = 9.8005 XX= 28.3018 YX= 4.5741 ZX= -1.1819 XY= 4.9770 YY= 33.2503 ZY= 1.0255 XZ= -2.0498 YZ= 0.1732 ZZ= 27.3480 Eigenvalues: 24.4175 28.3155 36.1670 29 H Isotropic = 29.5309 Anisotropy = 9.5057 XX= 32.7572 YX= -1.8836 ZX= 3.7656 XY= -2.0034 YY= 26.6936 ZY= 0.1112 XZ= 4.6865 YZ= -0.4317 ZZ= 29.1419 Eigenvalues: 25.4416 27.2831 35.8681 30 H Isotropic = 28.8298 Anisotropy = 8.5827 XX= 25.8785 YX= 0.8697 ZX= 1.5864 XY= 1.7759 YY= 26.2705 ZY= -0.6675 XZ= 0.9952 YZ= 1.0595 ZZ= 34.3404 Eigenvalues: 24.6599 27.2779 34.5516 31 H Isotropic = 29.1409 Anisotropy = 9.9372 XX= 25.7960 YX= -2.8197 ZX= -0.9294 XY= -3.1485 YY= 33.2808 ZY= -2.8414 XZ= -0.2467 YZ= -4.3677 ZZ= 28.3460 Eigenvalues: 23.8773 27.7798 35.7657 32 H Isotropic = 29.0741 Anisotropy = 10.6040 XX= 30.0397 YX= 2.5608 ZX= -3.6002 XY= 2.3339 YY= 28.5035 ZY= -4.3328 XZ= -4.9308 YZ= -3.1744 ZZ= 28.6792 Eigenvalues: 24.3153 26.7637 36.1435 33 H Isotropic = 24.9670 Anisotropy = 12.5253 XX= 27.6317 YX= -0.0533 ZX= -4.8821 XY= -0.4721 YY= 22.1833 ZY= 5.6070 XZ= -6.3078 YZ= 4.8872 ZZ= 25.0860 Eigenvalues: 17.0447 24.5391 33.3172</p><p>Chemical Shielding Analysis of O-protonated 3-(2-methyl-2-phenylhydrazinyl)cyclohex-2- en-1-one DFT/B3LYP/cc-pvDZ/GIAO/PCM(DMSO)</p><p>SCF GIAO Magnetic shielding tensor (ppm): 1 C Isotropic = 81.7058 Anisotropy = 154.7028 XX= 109.7036 YX= 64.5383 ZX= 43.7740 XY= 76.7378 YY= 104.9712 ZY= -3.3577 XZ= 49.6330 YZ= -2.2940 ZZ= 30.4424 Eigenvalues: -4.1814 64.4578 184.8409 2 C Isotropic = 48.4168 Anisotropy = 140.6506 XX= 62.3022 YX= 79.3207 ZX= 3.6151 XY= 84.9888 YY= 50.8948 ZY= 21.0564 XZ= 4.5755 YZ= 25.1851 ZZ= 32.0533 Eigenvalues: -29.1246 32.1910 142.1839 3 C Isotropic = 65.4196 Anisotropy = 176.3812 XX= 115.7547 YX= 64.5302 ZX= 11.9506 XY= 65.9509 YY= 104.5942 ZY= 41.9655 XZ= 14.6424 YZ= 43.4545 ZZ= -24.0902 Eigenvalues: -37.2752 50.5270 183.0070 4 C Isotropic = 83.7156 Anisotropy = 151.8235 XX= 119.9572 YX= 60.7618 ZX= 8.2653 XY= 50.9324 YY= 126.5130 ZY= 29.2241 XZ= 20.8097 YZ= 31.6610 ZZ= 4.6768 Eigenvalues: -2.5242 68.7398 184.9313 5 C Isotropic = 74.5705 Anisotropy = 167.6984 XX= 85.0215 YX= 100.7175 ZX= 3.4254 XY= 100.0048 YY= 77.2152 ZY= 30.5092 XZ= 3.4647 YZ= 32.4993 ZZ= 61.4749 Eigenvalues: -24.2981 61.6403 186.3694 6 C Isotropic = 65.4105 Anisotropy = 176.3937 XX= 82.2781 YX= 86.1105 ZX= 53.9154 XY= 84.4134 YY= 99.3898 ZY= -6.7551 XZ= 54.7046 YZ= -5.3665 ZZ= 14.5635 Eigenvalues: -36.9373 50.1625 183.0062 7 N Isotropic = 171.4633 Anisotropy = 77.8624 XX= 211.3503 YX= -29.7952 ZX= -27.3988 XY= -24.4513 YY= 159.6509 ZY= -34.2415 XZ= -3.8114 YZ= -11.6241 ZZ= 143.3887 Eigenvalues: 118.2403 172.7781 223.3715 8 N Isotropic = 93.8330 Anisotropy = 86.3347 XX= 112.8853 YX= 14.9817 ZX= 21.0610 XY= 22.0455 YY= 86.2145 ZY= -69.1651 XZ= 27.9645 YZ= -64.0274 ZZ= 82.3993 Eigenvalues: 8.7520 121.3576 151.3895 9 C Isotropic = 13.3919 Anisotropy = 192.4011 XX= -48.2485 YX= -39.6613 ZX= 62.2293 XY= -44.7771 YY= 34.4395 ZY= -62.0259 XZ= 42.7193 YZ= -83.8645 ZZ= 53.9846 Eigenvalues: -72.2540 -29.2297 141.6592 10 C Isotropic = 164.0341 Anisotropy = 17.1493 XX= 169.2522 YX= 3.3675 ZX= -8.2154 XY= -2.5181 YY= 161.7682 ZY= -0.1071 XZ= -10.5578 YZ= -1.9803 ZZ= 161.0820 Eigenvalues: 154.8703 161.7651 175.4670 11 C Isotropic = 101.5050 Anisotropy = 97.8973 XX= 86.1726 YX= -3.9284 ZX= 37.6997 XY= 1.1285 YY= 108.1429 ZY= -43.6616 XZ= 42.0831 YZ= -47.8636 ZZ= 110.1996 Eigenvalues: 42.9836 94.7616 166.7699 12 C Isotropic = 170.5862 Anisotropy = 10.8859 XX= 168.9109 YX= 6.7097 ZX= -4.5660 XY= 8.5480 YY= 169.6314 ZY= 3.2720 XZ= -7.5305 YZ= 5.1590 ZZ= 173.2163 Eigenvalues: 158.1050 175.8101 177.8435 13 C Isotropic = 6.6770 Anisotropy = 178.8285 XX= 10.2496 YX= -16.5964 ZX= 52.1037 XY= -9.6647 YY= -11.3543 ZY= -106.6442 XZ= 62.0847 YZ= -84.3075 ZZ= 21.1359 Eigenvalues: -99.4233 -6.4416 125.8960 14 C Isotropic = 163.0186 Anisotropy = 17.5561 XX= 165.5461 YX= -2.7545 ZX= -10.1682 XY= 1.0750 YY= 156.4537 ZY= 2.0859 XZ= -5.5981 YZ= 4.5405 ZZ= 167.0559 Eigenvalues: 155.1716 159.1614 174.7227 15 C Isotropic = 158.4986 Anisotropy = 50.7601 XX= 144.5863 YX= 1.3475 ZX= -1.3319 XY= 2.1582 YY= 153.9985 ZY= -23.4930 XZ= -5.5787 YZ= -24.4585 ZZ= 176.9110 Eigenvalues: 138.8587 144.2984 192.3387 16 O Isotropic = 149.2353 Anisotropy = 189.7933 XX= 78.3281 YX= -30.2503 ZX= 83.3256 XY= -31.8201 YY= 183.2826 ZY= -60.9694 XZ= 85.0217 YZ= -49.8494 ZZ= 186.0952 Eigenvalues: 32.2655 139.6763 275.7642 17 H Isotropic = 24.6941 Anisotropy = 8.7665 XX= 24.7527 YX= -3.1392 ZX= 2.5532 XY= -3.3864 YY= 22.9990 ZY= -3.0547 XZ= 2.7128 YZ= -2.2587 ZZ= 26.3307 Eigenvalues: 20.4314 23.1126 30.5384 18 H Isotropic = 24.1969 Anisotropy = 5.2125 XX= 24.8259 YX= -3.2862 ZX= -0.4760 XY= -3.3663 YY= 23.7831 ZY= -0.2592 XZ= -0.1256 YZ= -0.3115 ZZ= 23.9816 Eigenvalues: 20.8828 24.0360 27.6719 19 H Isotropic = 24.8655 Anisotropy = 8.4648 XX= 26.2787 YX= -4.3948 ZX= -2.3415 XY= -4.3220 YY= 24.9450 ZY= 0.3630 XZ= -1.6025 YZ= 0.7384 ZZ= 23.3726 Eigenvalues: 20.8525 23.2352 30.5087 20 H Isotropic = 24.5226 Anisotropy = 3.7169 XX= 23.8225 YX= -1.7948 ZX= -1.1667 XY= -1.8292 YY= 23.1005 ZY= -0.5329 XZ= -0.9374 YZ= -0.3740 ZZ= 26.6447 Eigenvalues: 21.4132 25.1541 27.0005 21 H Isotropic = 24.1521 Anisotropy = 4.8672 XX= 23.8718 YX= -2.7141 ZX= 0.3538 XY= -2.6298 YY= 23.7802 ZY= -1.7913 XZ= 0.4863 YZ= -1.5949 ZZ= 24.8043 Eigenvalues: 20.9151 24.1444 27.3969 22 H Isotropic = 23.5653 Anisotropy = 7.8666 XX= 25.0859 YX= 0.6179 ZX= -3.2617 XY= 0.4866 YY= 23.0260 ZY= 4.6821 XZ= -3.8279 YZ= 4.4335 ZZ= 22.5840 Eigenvalues: 17.0961 24.7901 28.8097 23 H Isotropic = 29.0964 Anisotropy = 6.3848 XX= 28.5687 YX= 1.9285 ZX= -0.6276 XY= 2.6673 YY= 28.1882 ZY= 3.1237 XZ= -0.1384 YZ= 3.9762 ZZ= 30.5323 Eigenvalues: 24.5139 29.4224 33.3529 24 H Isotropic = 29.0104 Anisotropy = 7.8801 XX= 29.7934 YX= -2.7134 ZX= 0.1441 XY= -2.9296 YY= 31.4534 ZY= -2.3844 XZ= 1.0363 YZ= -2.7527 ZZ= 25.7843 Eigenvalues: 24.7398 28.0276 34.2638 25 H Isotropic = 26.3669 Anisotropy = 9.5401 XX= 29.8569 YX= 2.4090 ZX= 1.4302 XY= 5.0610 YY= 25.5353 ZY= 2.8059 XZ= 1.8441 YZ= 1.6157 ZZ= 23.7086 Eigenvalues: 22.1148 24.2590 32.7270 26 H Isotropic = 29.8218 Anisotropy = 8.1734 XX= 27.3070 YX= 0.1463 ZX= 1.6794 XY= 1.0079 YY= 29.4235 ZY= -3.9813 XZ= 1.5057 YZ= -3.4253 ZZ= 32.7348 Eigenvalues: 25.7558 28.4389 35.2707 27 H Isotropic = 29.6598 Anisotropy = 10.5563 XX= 32.9566 YX= -0.3213 ZX= -4.8756 XY= 0.2359 YY= 26.6410 ZY= 1.6645 XZ= -5.3276 YZ= 2.0143 ZZ= 29.3818 Eigenvalues: 24.6259 27.6561 36.6973 28 H Isotropic = 29.2607 Anisotropy = 8.2870 XX= 28.1312 YX= 3.9748 ZX= -0.8632 XY= 4.2349 YY= 32.2508 ZY= 1.0179 XZ= -1.6882 YZ= 0.2938 ZZ= 27.4002 Eigenvalues: 24.8088 28.1880 34.7854 29 H Isotropic = 29.0804 Anisotropy = 8.3108 XX= 32.0970 YX= -1.5729 ZX= 3.2402 XY= -1.6674 YY= 26.3880 ZY= 0.3965 XZ= 3.9568 YZ= -0.3723 ZZ= 28.7560 Eigenvalues: 25.4279 27.1923 34.6209 30 H Isotropic = 28.3318 Anisotropy = 8.1746 XX= 25.5774 YX= 0.9020 ZX= 1.3854 XY= 1.7325 YY= 25.7952 ZY= -0.7721 XZ= 0.8254 YZ= 0.9665 ZZ= 33.6230 Eigenvalues: 24.3030 26.9110 33.7816 31 H Isotropic = 28.7456 Anisotropy = 8.7170 XX= 25.6262 YX= -2.0509 ZX= -0.9182 XY= -2.5794 YY= 32.2675 ZY= -2.5339 XZ= -0.1034 YZ= -4.1955 ZZ= 28.3431 Eigenvalues: 24.1782 27.5017 34.5569 32 H Isotropic = 28.6636 Anisotropy = 9.6146 XX= 29.1815 YX= 2.2494 ZX= -3.2184 XY= 2.3546 YY= 28.3329 ZY= -3.9984 XZ= -4.4194 YZ= -2.8307 ZZ= 28.4763 Eigenvalues: 24.4918 26.4257 35.0733 33 H Isotropic = 24.3630 Anisotropy = 9.1958 XX= 26.0927 YX= -0.1337 ZX= -3.5547 XY= 0.0277 YY= 22.4530 ZY= 4.4701 XZ= -4.3711 YZ= 4.1861 ZZ= 24.5433 Eigenvalues: 18.2012 24.3944 30.4935</p>