Version2.5
2022-04-05T12:01:10Z
10.1021/ja902302h
Gaussian16
RevisionB.01
RPOIRIER
09-Feb-2022
#N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2)
GDB_13 Smiles: CC=CC1CC2CC(C)=CC2=C1
RHF
6-31G(d)
(6D,7F)
CC=CC1CC2CC(C)=CC2=C1
C1[X(C12H16)]
78
C1
212
CC=CC1CC2CC(C)=CC2=C1
CC=CC1C=C2C(C1)CC(=C2)C
CC=CC1CC2CC(=CC2=C1)C
InChIKey=VCTGOLSWGBSKKX-UHFFFAOYSA-N
InChI=1S/C12H16/c1-3-4-10-7-11-5-9(2)6-12(11)8-10/h3-5,7,10,12H,6,8H2,1-2H3
InChI=1/C12H16/c1-3-4-10-7-11-5-9(2)6-12(11)8-10/h3-5,7,10,12H,6,8H2,1-2H3
CC=CC1CC2CC(C)=CC2=C1
C01[X(C12H16)]
78
C1
212
CC=CC1CC2CC(C)=CC2=C1
CCC[C@@H]1C[C@H]2[C@@H](C1)C[C@H](C2)C
CCC[C@H]1C[C@H]2C[C@@H](C)C[C@H]2C1
InChIKey=XAXUSPUUZMBZFR-BKUVIOGVSA-N
InChI=1S/C12H22/c1-3-4-10-7-11-5-9(2)6-12(11)8-10/h9-12H,3-8H2,1-2H3/t9-,10+,11-,12+
InChI=1/C12H22/c1-3-4-10-7-11-5-9(2)6-12(11)8-10/h9-12H,3-8H2,1-2H3/t9-,10+,11-,12+
4.634503831958D+02
-2.392434754975D+03
656.5464458001
-463.6835604
1-A
3143.1532
44
168
212
|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|A|A|A|A|
0.14622 0.18783 0.23546 0.25000 0.26086 0.26329 0.26773 0.28762 0.29945 0.30263 0.31566 0.32253 0.32744 0.33164 0.34219 0.34583 0.35116 0.36027 0.36687 0.38178 0.40543 0.41732 0.42493 0.45278 0.47036 0.49632 0.51164 0.52528 0.56984 0.57675 0.61713 0.64505 0.70118 0.72846 0.73715 0.74493 0.74833 0.77009 0.77622 0.78933 0.80462 0.81798 0.82471 0.83899 0.84739 0.85704 0.88899 0.90635 0.91031 0.94382 0.94825 0.96511 0.98883 0.99785 1.00628 1.01665 1.03203 1.04363 1.04989 1.08169 1.10649 1.11755 1.13056 1.14005 1.14818 1.15598 1.16385 1.16547 1.17779 1.18178 1.18415 1.19048 1.19985 1.20607 1.21486 1.22180 1.23453 1.24616 1.24858 1.25748 1.29511 1.32615 1.37034 1.38960 1.42992 1.46423 1.48615 1.50665 1.52475 1.56413 1.59979 1.62157 1.64391 1.69582 1.72618 1.74662 1.77312 1.79560 1.85301 1.89367 1.95383 1.96642 2.03936 2.06715 2.07744 2.08488 2.11377 2.12863 2.15258 2.16682 2.19736 2.19900 2.21079 2.22536 2.26520 2.28439 2.31217 2.32230 2.36209 2.37104 2.39835 2.41272 2.42045 2.45854 2.48185 2.49248 2.51043 2.55203 2.56320 2.59376 2.61468 2.63726 2.65597 2.68108 2.72517 2.75162 2.76512 2.78004 2.81145 2.82227 2.87098 2.88437 2.89374 2.91891 2.94584 2.99013 3.03958 3.06566 3.11175 3.14754 3.24449 3.26870 3.27973 3.36466 3.49684 3.56404 4.54998 4.57013 4.57898 4.64907 4.68713 4.70824 4.76974 4.78460 4.89056 5.01724 5.10007 5.14053
11.86325
0.8052 0.3627 0.3324
0.9436
|XX|YY|ZZ|XY|XZ|YZ|
-67.9506 -73.4309 -74.2456 0.5023 1.2570 -0.6912
|XX|YY|ZZ|XY|XZ|YZ|
3.9251 -1.5552 -2.3699 0.5023 1.2570 -0.6912
|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ|
6.3712 -5.9923 2.6150 7.4284 -0.5704 2.4646 -4.9615 4.5059 -0.0733 0.5302
|XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY|
-3598.8352 -391.7094 -226.4874 -0.6710 26.6183 -9.1661 -2.8649 5.8516 -2.1828 -689.9794 -655.0417 -109.0237 -6.8926 -3.9300 4.9014
1
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160.12520
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 73 74 75 76 77 78
|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|
-206.0990 54.9405 66.6018 137.2999 159.2914 189.4184 215.5004 262.6605 287.9498 338.3672 392.9235 414.9940 475.7543 513.1918 542.8575 584.9063 674.5081 723.2047 771.1711 879.2012 898.3243 918.8388 921.6008 956.7966 972.8226 1018.0565 1040.2115 1061.6243 1098.1330 1111.7886 1120.0884 1144.6464 1156.8683 1162.6821 1169.5279 1185.7981 1228.3174 1251.6863 1278.6837 1297.9987 1326.0139 1367.1547 1377.8475 1407.3295 1415.6243 1440.7450 1457.1507 1459.4537 1487.1431 1510.6747 1521.4215 1564.7714 1566.2606 1623.0343 1630.6378 1633.5348 1638.3483 1639.2520 1639.8874 1829.8274 1888.8605 1903.0460 3166.1356 3171.5176 3181.2104 3190.9574 3202.2344 3208.1107 3232.6466 3237.2148 3253.5935 3259.2727 3271.3011 3278.3730 3294.4473 3325.1729 3377.9894 3386.3645
1.0615 3.5908 2.8688 2.2468 1.8002 1.2872 2.1568 2.8998 3.1628 4.0299 2.8946 2.9169 2.0404 2.5099 2.7436 3.5207 2.9812 2.9402 4.0935 2.8354 1.6348 1.5033 3.3893 1.9874 1.5344 1.7666 1.6298 2.4215 1.5064 1.5012 1.3034 1.7466 2.0947 2.0217 1.5430 2.2062 2.0481 1.7225 1.6762 1.8183 1.4398 1.2165 1.4025 1.3819 1.4568 1.2781 1.3769 2.4475 1.7303 1.5451 1.5818 1.2556 1.3032 1.0460 1.0640 1.1110 1.0518 1.0989 1.0460 6.7424 8.2603 5.9184 1.0842 1.0855 1.0664 1.0405 1.0376 1.0642 1.0969 1.1003 1.1026 1.1025 1.1014 1.1013 1.0906 1.0902 1.0958 1.0959
0.0266 0.0064 0.0075 0.0250 0.0269 0.0272 0.0590 0.1179 0.1545 0.2718 0.2633 0.2960 0.2721 0.3895 0.4764 0.7097 0.7991 0.9060 1.4343 1.2913 0.7773 0.7478 1.6961 1.0719 0.8556 1.0788 1.0390 1.6079 1.0703 1.0933 0.9634 1.3483 1.6517 1.6102 1.2434 1.8277 1.8206 1.5900 1.6147 1.8050 1.4916 1.3396 1.5688 1.6126 1.7201 1.5631 1.7226 3.0715 2.2546 2.0776 2.1573 1.8113 1.8836 1.6234 1.6669 1.7467 1.6634 1.7399 1.6573 13.3011 17.3639 12.6285 6.4038 6.4331 6.3583 6.2419 6.2688 6.4530 6.7534 6.7936 6.8772 6.9004 6.9442 6.9737 6.9742 7.1024 7.3670 7.4042
0.0988 0.2025 0.2302 0.2375 0.6047 0.2591 0.7390 0.4922 0.2996 0.0989 0.6611 0.7121 2.6626 3.2928 5.7923 0.0267 0.4617 7.1826 0.6062 0.2313 1.2052 2.5766 1.4571 2.6667 27.7205 11.2313 1.1137 1.8814 3.5157 7.2564 14.2471 6.2792 2.2132 4.4463 1.3707 2.2177 2.4422 1.4747 4.4967 1.9805 4.1111 9.0488 1.5774 4.6444 1.8993 2.6114 1.6127 2.8310 0.5086 0.0357 12.6742 11.7513 1.1067 6.7179 5.7317 0.2838 3.1161 2.1040 4.1777 8.5983 47.9057 2.0246 42.4056 19.0010 25.7162 66.3508 47.8499 49.8753 27.2517 55.3916 33.2939 64.8050 29.5866 30.5227 27.3241 36.2701 12.8728 23.5851
1.4562 0.6218 2.6979 1.6712 2.4500 1.6674 2.3255 1.3056 1.7475 13.3937 0.9326 3.4191 5.7658 2.1760 1.5320 2.1125 6.1217 8.7368 9.4203 4.8025 9.3288 4.9380 11.0381 6.2035 16.3075 4.4951 3.2448 2.5251 2.2952 8.6538 6.7793 8.1174 2.8282 2.2258 0.7569 8.7361 15.5183 11.5779 7.5860 39.5646 13.1804 10.2202 2.5941 6.0526 9.0229 2.2191 39.3065 2.5503 4.9546 2.5833 4.8004 10.9061 23.3909 20.3823 34.2174 18.9112 12.1546 17.8856 25.7053 60.1930 379.7025 226.4319 98.2129 81.9523 36.2001 251.8163 156.2034 76.8464 56.0021 184.2090 79.4125 86.2449 91.3911 86.2233 51.7819 70.3473 82.0065 119.0711
0.7499 0.7259 0.7335 0.7482 0.6887 0.7498 0.6071 0.4318 0.7409 0.2355 0.5476 0.6396 0.6534 0.6711 0.6347 0.5648 0.6964 0.6338 0.3305 0.1444 0.7151 0.6159 0.1986 0.4406 0.7120 0.7039 0.3978 0.6737 0.7361 0.3717 0.3224 0.5588 0.4231 0.3039 0.7362 0.7341 0.2562 0.3630 0.7167 0.4065 0.6322 0.5409 0.6386 0.5426 0.4533 0.3695 0.3365 0.6100 0.7228 0.7344 0.6350 0.7500 0.4725 0.7480 0.5985 0.5485 0.7417 0.7231 0.7498 0.2490 0.3111 0.2837 0.2833 0.3796 0.4440 0.0584 0.0268 0.0672 0.3152 0.6994 0.7490 0.4000 0.7206 0.7378 0.3482 0.3081 0.4302 0.2732
0.8571 0.8412 0.8462 0.8560 0.8157 0.8570 0.7555 0.6031 0.8512 0.3812 0.7077 0.7802 0.7904 0.8032 0.7766 0.7219 0.8210 0.7759 0.4968 0.2523 0.8339 0.7623 0.3314 0.6117 0.8318 0.8262 0.5691 0.8050 0.8480 0.5419 0.4876 0.7170 0.5946 0.4662 0.8480 0.8467 0.4078 0.5327 0.8349 0.5781 0.7747 0.7021 0.7795 0.7035 0.6239 0.5396 0.5035 0.7577 0.8391 0.8469 0.7768 0.8571 0.6418 0.8558 0.7488 0.7085 0.8517 0.8393 0.8570 0.3987 0.4746 0.4420 0.4416 0.5503 0.6149 0.1104 0.0522 0.1260 0.4794 0.8231 0.8565 0.5714 0.8376 0.8491 0.5165 0.4711 0.6016 0.4291
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 27 28
6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 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 1.00783 1.00783
552.36051 4702.44959 4928.93255
1.00000 0.00233 0.00024 -0.00233 0.99986 -0.01687 -0.00028 0.01687 0.99986
1
0.15681 0.01842 0.01757
3.26732 0.38379 0.36615
79.05 95.83 197.54 229.18 272.53 310.06 377.91 414.30 486.83 565.33 597.08 684.50 738.37 781.05 841.55 970.47 1040.53 1109.54 1264.97 1292.49 1322.00 1325.98 1376.62 1399.67 1464.76 1496.63 1527.44 1579.97 1599.62 1611.56 1646.89 1664.48 1672.84 1682.69 1706.10 1767.27 1800.90 1839.74 1867.53 1907.84 1967.03 1982.42 2024.83 2036.77 2072.91 2096.51 2099.83 2139.67 2173.52 2188.99 2251.36 2253.50 2335.18 2346.12 2350.29 2357.22 2358.52 2359.43 2632.71 2717.65 2738.06 4555.36 4563.11 4577.05 4591.08 4607.30 4615.76 4651.06 4657.63 4681.20 4689.37 4706.67 4716.85 4739.97 4784.18 4860.17 4872.22
0.264367
0.274970
0.275914
0.227529
-463.419193
-463.408590
-463.407646
-463.456031
1.622841D-04
MUNgauss
RevisionA2.1
retrievium
05-Apr-2022
GDB_13 Smiles: CC=CC1CC2CC(C)=CC2=C1
RHF
6-31G(d)
(6D,10F)
C1
160.125201
|X|Y|Z|
17.227011 13.011516 51.740557
22.635476
8
|36.858105|
|12.595912|36.858105|
|7.583196|14.432191|36.858105|
|4.849976|7.586345|12.652746|36.858105|
|3.885899|5.268199|7.442876|12.227460|36.858105|
|3.059079|3.907729|5.079537|7.846071|12.428206|36.858105|
|2.565717|3.080042|3.831434|4.974736|7.031460|12.376064|36.858105|
|2.363849|2.790980|3.419337|4.313392|5.091435|7.963621|12.484621|36.858105|
|2.011205|2.299257|2.717415|3.225509|3.692757|4.981228|7.233894|12.716856|36.858105|
|2.578586|3.099773|3.858365|5.018403|5.272757|7.949173|8.038115|14.304022|7.521105|36.858105|
|3.146190|4.014497|5.329123|8.133659|8.050215|12.627740|7.979632|8.344057|5.085627|13.014316|36.858105|
|3.880890|5.260277|7.498959|12.476056|7.947015|8.096223|5.395299|5.339812|3.805260|7.289043|14.418051|36.858105|
|17.542405|8.814973|6.633412|4.424025|3.830656|2.976939|2.552246|2.315405|1.985392|2.471730|2.975424|3.537719|0.500000|
|17.572000|8.839529|5.630371|4.083300|3.348412|2.715496|2.297105|2.128444|1.833064|2.310197|2.771489|3.344563|0.302435|0.500000|
|17.544194|8.815409|6.669319|4.432508|3.541226|2.894902|2.469769|2.330710|1.997092|2.571318|3.082341|3.824922|0.302058|0.302385|0.500000|
|8.597563|17.656587|9.218309|7.000491|4.920532|3.778987|2.943097|2.670221|2.208480|2.962975|3.820269|4.896547|0.180364|0.221807|0.179531|0.500000|
|6.978295|9.175631|17.610198|8.664276|6.617410|4.758363|3.836537|3.461961|2.781795|3.858618|5.085122|6.707130|0.186171|0.140481|0.188277|0.174720|0.500000|
|4.624518|7.306581|9.005652|17.475330|8.745445|6.588705|4.314846|3.798146|2.926016|4.364712|6.518619|8.820681|0.114405|0.114157|0.114565|0.224250|0.172772|0.500000|
|3.759006|5.006197|6.263546|8.616267|17.560090|8.610256|5.801193|4.216954|3.243795|4.205724|5.743241|5.710729|0.104692|0.092399|0.092358|0.136397|0.150623|0.219089|0.500000|
|3.949223|5.044153|7.246281|8.779603|17.524926|8.823543|6.745274|4.917011|3.679638|4.911893|6.744596|6.672536|0.112398|0.092408|0.101346|0.123356|0.208799|0.174444|0.301557|0.500000|
|2.832742|3.606721|4.403644|6.628655|8.814478|17.484153|8.880985|6.588300|4.522203|6.582837|8.965048|6.578107|0.075921|0.071547|0.073862|0.101241|0.110582|0.180391|0.217447|0.174475|0.500000|
|2.321247|2.748090|3.289046|4.149978|5.708500|8.622838|17.539297|8.728680|6.640652|5.948595|5.785045|4.287699|0.064461|0.058638|0.061630|0.074307|0.090153|0.105516|0.146436|0.149135|0.223927|0.500000|
|2.620074|3.080898|3.858277|4.685117|6.715363|8.679733|17.481848|8.854288|6.351595|6.371213|6.448199|4.881113|0.073788|0.064506|0.070268|0.079891|0.112001|0.109704|0.154594|0.209498|0.175195|0.302691|0.500000|
|1.977758|2.228094|2.629649|3.028018|3.514941|4.457101|6.556569|8.899957|17.517770|5.895597|4.422084|3.465724|0.054863|0.049908|0.054667|0.058825|0.076245|0.075473|0.086379|0.101290|0.109658|0.168132|0.184272|0.500000|
|1.923158|2.179897|2.548884|2.977947|3.245949|4.209916|5.373224|8.865198|17.576164|7.057853|4.633269|3.600544|0.052357|0.048888|0.053592|0.058256|0.072541|0.075696|0.079383|0.089492|0.108196|0.136441|0.134622|0.300744|0.500000|
|1.877837|2.143223|2.489783|2.958791|3.416536|4.575517|6.494411|8.899664|17.519650|5.875135|4.386371|3.368223|0.051566|0.048000|0.051390|0.057925|0.069731|0.076460|0.086224|0.092737|0.122690|0.191794|0.153512|0.302831|0.300710|0.500000|
|2.416179|2.843718|3.440261|4.235856|4.173670|5.557298|5.590964|8.900470|6.636873|17.727276|8.426433|6.132753|0.063856|0.060619|0.068011|0.075738|0.096173|0.105263|0.095980|0.110010|0.137778|0.126329|0.133470|0.146645|0.203145|0.145644|0.500000|
|3.898678|5.066922|6.679765|8.309049|5.579351|5.607699|4.270458|4.494889|3.420027|6.169669|8.871806|17.716251|0.096238|0.093812|0.111403|0.130213|0.172676|0.189567|0.122064|0.140877|0.135843|0.097815|0.110427|0.087158|0.093344|0.083959|0.163712|0.500000|
463.450226
-2392.433931
876.856936
-68.103285
-1120.230054
656.546493
-463.683561
2.000503
403FFFFFFFFFFFF7
4184DA4257FFFFFE
411E54BD9745D171
40C00A0000000000
3FF0000000000002
4133B2A000000000