Version2.5
2023-01-06T13:37:19Z
10.1021/ja902302h
Gaussian16
RevisionB.01
RPOIRIER
27-Dec-2022
#N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2)
GDB_13 Smiles: CC1N(C)C2(CC2)CC=C1C#N
RHF
6-31G(d)
(6D,7F)
CC1N(C)C2(CC2)CC=C1C#N
C1[X(C10H14N2)]
72
C1
208
CC1N(C)C2(CC2)CC=C1C#N
CC1C(=CCC2(N1C)CC2)C#N
CC1N(C)C2(CC2)CC=C1C#N
InChIKey=JRLCQOMQFPCBOU-UHFFFAOYSA-N
InChI=1S/C10H14N2/c1-8-9(7-11)3-4-10(5-6-10)12(8)2/h3,8H,4-6H2,1-2H3
InChI=1/C10H14N2/c1-8-9(7-11)3-4-10(5-6-10)12(8)2/h3,8H,4-6H2,1-2H3
CC1N(C)C2(CC2)CC=C1C#N
C01[X(C10H14N2)]
72
C1
208
CC1N(C)C2(CC2)CC=C1C#N
NC[C@H]1CCC2(N([C@@H]1C)C)CC2
C[C@@H]1[C@@H](CN)CCC2(CC2)N1C
InChIKey=XNAZUIVZPGEVEI-RKDXNWHRSA-N
InChI=1S/C10H20N2/c1-8-9(7-11)3-4-10(5-6-10)12(8)2/h8-9H,3-7,11H2,1-2H3/t8-,9-/m1/s1
InChI=1/C10H20N2/c1-8-9(7-11)3-4-10(5-6-10)12(8)2/h8-9H,3-7,11H2,1-2H3/t8-,9-/m1/s1
4.952270549676D+02
-2.571098047001D+03
708.1887457388
-495.6622104
1-A
2042.2272
44
164
208
|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|
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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|
0.12328 0.21186 0.22456 0.23366 0.25847 0.26210 0.26586 0.28846 0.29077 0.30783 0.31066 0.31516 0.31787 0.32561 0.34142 0.34485 0.35325 0.36998 0.37879 0.38859 0.41506 0.42613 0.43280 0.45341 0.45939 0.49052 0.51706 0.52689 0.57317 0.61058 0.66731 0.70632 0.71622 0.74872 0.75294 0.76667 0.78106 0.79576 0.80685 0.82186 0.84291 0.85007 0.85700 0.86666 0.88137 0.88795 0.91695 0.93574 0.94870 0.96608 0.98607 1.00032 1.00195 1.02226 1.03904 1.04745 1.05802 1.09387 1.10350 1.11125 1.12777 1.14054 1.14752 1.15087 1.15833 1.16792 1.17664 1.18907 1.19736 1.20297 1.22911 1.23952 1.24888 1.25909 1.27514 1.28801 1.30340 1.31434 1.36451 1.40232 1.45729 1.46136 1.47468 1.50605 1.55208 1.60356 1.63389 1.68840 1.70013 1.73708 1.74368 1.79777 1.81582 1.85010 1.87335 1.91757 1.94453 1.99278 2.00827 2.05771 2.06737 2.07590 2.11163 2.13294 2.15444 2.17565 2.19391 2.20455 2.22903 2.25752 2.28864 2.29267 2.30963 2.31900 2.32530 2.33223 2.36507 2.39571 2.41143 2.42489 2.45011 2.45907 2.50371 2.53404 2.56021 2.58580 2.62123 2.64107 2.67254 2.68124 2.68707 2.71546 2.75988 2.79415 2.81967 2.86499 2.87705 2.88665 2.92299 2.93529 2.97175 3.02407 3.08985 3.15576 3.17970 3.19382 3.21387 3.24780 3.31226 3.40650 3.50225 3.78220 4.51822 4.52833 4.59482 4.63574 4.68009 4.72817 4.74465 4.83056 4.87501 4.96794 5.08020 5.18410
12.80449
-4.7890 0.2267 -0.6641
4.8402
|XX|YY|ZZ|XY|XZ|YZ|
-91.6947 -66.3490 -74.3037 2.8399 -3.4660 2.9997
|XX|YY|ZZ|XY|XZ|YZ|
-14.2456 11.1002 3.1454 2.8399 -3.4660 2.9997
|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ|
-104.4476 -1.9977 -0.2983 -5.0437 17.6079 -19.7902 -3.0663 0.1001 -4.4075 2.1998
|XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY|
-2129.6191 -773.2997 -256.0718 54.7104 -49.4676 -2.6604 4.1862 -2.0406 3.7470 -417.7482 -350.2222 -177.8651 17.6663 -3.0435 0.9296
0
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162.11570
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72
|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|
58.1138 95.6007 166.0344 192.5901 216.1867 222.3822 250.8788 319.9413 343.9130 372.6738 425.6270 450.7312 464.4317 466.4119 526.3278 538.8596 624.0657 680.5567 688.9006 773.2987 839.9239 863.9410 903.8634 959.6007 989.2201 1016.6050 1031.6914 1090.0372 1111.7977 1137.3223 1150.7035 1160.0165 1184.8656 1204.5017 1223.7096 1253.7583 1269.9985 1303.1438 1304.7391 1329.5165 1365.3789 1416.8078 1445.1966 1490.0242 1494.1193 1528.7566 1540.9600 1566.6065 1610.4544 1615.5794 1622.8857 1639.3868 1654.7962 1661.6766 1671.5667 1678.3029 1875.1032 2594.4580 3115.1508 3139.3502 3206.2849 3227.0802 3242.8210 3291.7514 3301.7659 3303.2850 3307.8382 3320.8411 3335.4182 3369.3662 3384.2257 3409.4767
3.5967 3.6634 6.5757 2.7118 2.0663 1.1902 1.7510 2.3779 2.4734 2.1693 3.9171 3.0571 2.5526 2.7739 4.9400 3.1018 5.1496 3.9722 4.8248 3.2337 1.2672 1.7744 2.3088 1.8985 1.6164 2.1018 1.3147 2.1392 2.1261 2.2185 1.7647 2.0436 1.5185 2.2254 1.4275 1.5070 1.7308 1.8547 1.5908 1.7039 1.8713 1.8650 1.6495 1.8843 1.4791 1.8332 2.2228 1.2565 1.1050 1.1806 1.1078 1.0637 1.0579 1.0731 1.3433 1.0679 7.7383 12.7034 1.0819 1.0629 1.0623 1.0378 1.1026 1.0817 1.0970 1.0978 1.0567 1.0642 1.1009 1.0936 1.1182 1.1120
0.0072 0.0197 0.1068 0.0593 0.0569 0.0347 0.0649 0.1434 0.1724 0.1775 0.4181 0.3659 0.3244 0.3555 0.8063 0.5307 1.1816 1.0839 1.3491 1.1393 0.5267 0.7803 1.1113 1.0300 0.9319 1.2798 0.8244 1.4976 1.5484 1.6907 1.3767 1.6203 1.2560 1.9023 1.2594 1.3957 1.6448 1.8557 1.5956 1.7745 2.0554 2.2058 2.0298 2.4648 1.9454 2.5243 3.1098 1.8169 1.6885 1.8156 1.7190 1.6843 1.7068 1.7458 2.2114 1.7722 16.0304 50.3808 6.1856 6.1719 6.4344 6.3676 6.8318 6.9061 7.0460 7.0576 6.8121 6.9145 7.2163 7.3145 7.5453 7.6161
1.7023 1.3894 7.2890 0.3276 3.7915 0.2969 1.6474 0.4207 0.3165 0.8192 3.0303 0.3094 2.2682 2.2903 1.3317 1.7607 1.9887 5.3212 3.6122 20.5004 0.0598 0.4209 3.3007 1.6354 19.9797 14.5530 3.1952 8.5358 5.7268 6.8751 1.4659 1.3783 7.1720 11.0165 0.7230 6.9019 9.3072 14.7734 5.5936 14.9040 13.3602 11.4375 19.8379 33.7653 5.1754 31.1892 7.2877 7.1019 1.1358 2.3222 1.4070 1.0498 9.2229 8.0204 7.9892 8.8375 17.1427 49.6558 35.9438 79.8342 29.2668 17.6646 24.3496 28.5088 16.7212 30.5637 27.0484 16.8548 37.5231 10.2222 7.4287 17.6185
0.4954 1.2340 3.2990 0.6788 0.5701 0.2571 1.0994 2.4956 0.4233 1.6055 3.9647 2.2668 1.8423 2.2223 3.1668 6.3037 1.7604 3.4296 7.9390 8.6816 3.5131 5.5042 5.1001 3.2251 17.6132 4.4972 2.0781 10.2567 2.1592 7.7658 3.3968 5.8006 1.4335 4.6109 0.2084 6.7905 3.1669 7.7647 4.3866 6.9059 2.1713 8.7793 5.3457 2.6761 15.6983 8.1945 2.0866 1.6376 19.4076 8.2107 13.8617 11.6748 11.6086 16.9581 1.5224 8.0936 78.8364 185.9219 47.3210 77.8551 131.2667 83.7066 79.2215 60.1845 63.5691 37.9807 34.0501 159.7680 63.1197 101.4026 53.3683 52.5317
0.7437 0.7393 0.7490 0.7492 0.2807 0.6913 0.6362 0.7019 0.6968 0.5398 0.3349 0.7495 0.4391 0.7369 0.5571 0.2676 0.4943 0.7182 0.1042 0.1941 0.4258 0.5658 0.7339 0.7115 0.7373 0.5453 0.3150 0.4403 0.7425 0.6292 0.7500 0.3186 0.1709 0.5814 0.7435 0.4360 0.5384 0.6026 0.4761 0.3618 0.3624 0.4898 0.5424 0.1126 0.4306 0.7480 0.5865 0.5355 0.7126 0.5227 0.5206 0.7499 0.7388 0.7125 0.4591 0.7389 0.2672 0.2946 0.3346 0.1694 0.1311 0.0100 0.7384 0.4583 0.4172 0.6693 0.3325 0.0833 0.6974 0.3057 0.6902 0.6526
0.8530 0.8501 0.8565 0.8566 0.4384 0.8175 0.7777 0.8249 0.8213 0.7011 0.5018 0.8568 0.6102 0.8485 0.7156 0.4222 0.6616 0.8360 0.1888 0.3251 0.5973 0.7227 0.8465 0.8314 0.8488 0.7058 0.4791 0.6114 0.8522 0.7724 0.8571 0.4833 0.2919 0.7353 0.8529 0.6072 0.7000 0.7520 0.6451 0.5313 0.5320 0.6575 0.7033 0.2025 0.6020 0.8559 0.7393 0.6975 0.8322 0.6866 0.6847 0.8571 0.8498 0.8321 0.6293 0.8498 0.4218 0.4552 0.5014 0.2898 0.2318 0.0197 0.8495 0.6285 0.5888 0.8019 0.4990 0.1537 0.8217 0.4682 0.8167 0.7898
298.150
1.00000
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26
6 6 7 6 6 6 6 6 6 6 6 7 1 1 1 1 1 1 1 1 1 1 1 1 1 1
12.00000 12.00000 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783
1115.54885 2395.49482 3077.55433
0.99973 0.02094 -0.00969 -0.02086 0.99975 0.00797 0.00985 -0.00776 0.99992
1
0.07764 0.03616 0.02814
1.61781 0.75339 0.58642
83.61 137.55 238.89 277.09 311.04 319.96 360.96 460.32 494.81 536.19 612.38 648.50 668.21 671.06 757.27 775.30 897.89 979.17 991.17 1112.60 1208.46 1243.02 1300.46 1380.65 1423.27 1462.67 1484.37 1568.32 1599.63 1636.35 1655.61 1669.01 1704.76 1733.01 1760.65 1803.88 1827.24 1874.93 1877.23 1912.88 1964.48 2038.47 2079.32 2143.81 2149.70 2199.54 2217.10 2254.00 2317.08 2324.46 2334.97 2358.71 2380.88 2390.78 2405.01 2414.70 2697.86 3732.85 4482.01 4516.82 4613.13 4643.05 4665.70 4736.10 4750.50 4752.69 4759.24 4777.95 4798.92 4847.77 4869.15 4905.48
0.240650
0.251421
0.252366
0.204476
-495.421560
-495.410789
-495.409845
-495.457735
1.606238D-04
MUNgauss
RevisionA2.1
retrievium
06-Jan-2023
GDB_13 Smiles: CC1N(C)C2(CC2)CC=C1C#N
RHF
6-31G(d)
(6D,10F)
C1
162.115699
|X|Y|Z|
24.388442 35.400877 13.934575
22.913808
8
|36.858105|
|12.417184|36.858105|
|7.687237|13.031996|53.358707|
|6.475797|7.792123|17.910706|36.858105|
|5.064721|7.910478|17.917244|7.739874|36.858105|
|4.093811|5.980806|10.038537|5.983422|12.655962|36.858105|
|3.783289|5.080220|10.015181|6.511593|12.765379|12.665853|36.858105|
|4.521707|6.432428|10.741952|5.126973|12.588945|7.398192|7.412728|36.858105|
|5.253620|7.560905|9.361322|4.518347|7.767073|5.714622|4.997350|12.703955|36.858105|
|7.610483|12.481799|10.646927|5.060358|6.993123|5.413464|4.536531|7.734775|14.391080|36.858105|
|6.472544|7.503523|6.880721|3.834553|4.598824|4.014642|3.405263|5.036128|7.995232|13.170005|36.858105|
|5.188517|5.367747|5.334695|3.181863|3.617692|3.298937|2.842035|3.909733|5.564961|7.373923|16.754049|53.358707|
|17.605502|8.739942|9.158294|6.952727|4.527085|3.846046|3.609850|3.851081|4.182336|5.519272|4.872747|5.678827|0.500000|
|17.596318|8.794653|7.608553|4.798311|4.193174|3.585117|3.234256|3.951824|4.850295|7.130313|7.524743|8.756537|0.304300|0.500000|
|17.566678|8.811144|9.705309|6.001938|4.807505|3.724278|3.640787|4.541008|5.156868|6.753342|5.700981|6.352733|0.300330|0.300604|0.500000|
|8.889515|17.405944|12.263544|6.941726|6.856346|6.317551|4.868236|5.341422|6.065832|8.954937|6.712566|7.004482|0.216302|0.210064|0.173787|0.500000|
|7.453345|7.117833|12.463737|17.654101|5.652452|4.535763|4.790902|4.295607|4.040260|4.674822|3.733704|4.300162|0.251171|0.147250|0.197987|0.172215|0.500000|
|4.909658|5.663638|12.498288|17.640129|7.115414|5.545997|7.091473|4.901126|4.051859|4.225994|3.277075|3.770267|0.142791|0.107086|0.135594|0.141464|0.305399|0.500000|
|5.593111|6.797879|12.123388|17.427051|6.675835|6.266131|6.188661|4.451376|4.023973|4.548353|3.598508|4.145125|0.174899|0.122883|0.135350|0.199160|0.301361|0.299888|0.500000|
|3.555452|4.972843|7.507972|4.506033|8.523690|17.701613|8.521610|6.935948|5.627696|5.038203|3.920570|4.460708|0.091644|0.089938|0.090738|0.146504|0.101424|0.118129|0.129569|0.500000|
|4.187524|5.963964|9.277337|6.275257|8.567246|17.701545|8.625103|5.469977|4.759333|4.949175|3.855660|4.396107|0.113768|0.102246|0.102080|0.195374|0.132424|0.153274|0.208524|0.293185|0.500000|
|3.646819|4.620607|9.097664|7.258013|8.516212|8.600479|17.754251|5.451067|4.072309|3.905828|3.039314|3.517101|0.100701|0.085862|0.097595|0.125090|0.144919|0.247067|0.199175|0.171326|0.212904|0.500000|
|3.229856|4.142106|7.524011|4.890350|8.659467|8.553173|17.695206|7.039697|4.619890|3.976149|3.083048|3.559754|0.084928|0.078603|0.088385|0.109241|0.107842|0.150827|0.127976|0.208307|0.171064|0.294506|0.500000|
|3.646028|4.905339|7.711174|4.167775|8.835930|7.123470|6.987343|17.544924|8.974630|5.862283|4.306288|4.766106|0.088974|0.091705|0.100516|0.122719|0.098176|0.113790|0.105776|0.215488|0.142755|0.140270|0.210219|0.500000|
|4.266352|5.467489|9.493348|4.878331|8.879011|5.552732|6.379722|17.520562|8.925737|6.201875|4.374013|4.778047|0.101836|0.102741|0.126574|0.123528|0.117584|0.136447|0.113237|0.142487|0.122368|0.140656|0.178762|0.302556|0.500000|
|4.272618|5.454514|6.751124|3.602391|5.550512|4.562838|4.070614|8.555813|17.706745|9.156222|7.398542|7.675719|0.097031|0.115528|0.118542|0.130568|0.091923|0.092111|0.091180|0.132264|0.108140|0.094235|0.109689|0.214526|0.196263|0.500000|
495.226850
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942.247248
-70.228237
-1203.851009
708.188797
-495.662212
2.000879
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41951C2BDBFFFFFF
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