Version2.5
2022-04-05T23:17:49Z
10.1021/ja902302h
Gaussian16
RevisionB.01
RPOIRIER
11-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(C)C1C=C2C=CC=CC2=C1
RHF
6-31G(d)
(6D,7F)
CC(C)C1C=C2C=CC=CC2=C1
C1[X(C12H14)]
72
C1
208
CC(C)C1C=C2C=CC=CC2=C1
CC(C1C=c2c(=C1)cccc2)C
CC(C)C1C=C2C=CC=CC2=C1
InChIKey=IHVSHQNWBMPCPH-UHFFFAOYSA-N
InChI=1S/C12H14/c1-9(2)12-7-10-5-3-4-6-11(10)8-12/h3-9,12H,1-2H3
InChI=1/C12H14/c1-9(2)12-7-10-5-3-4-6-11(10)8-12/h3-9,12H,1-2H3
CC(C)C1C=C2C=CC=CC2=C1
C01[X(C12H14)]
72
C1
208
CC(C)C1C=C2C=CC=CC2=C1
CC([C@@H]1C[C@@H]2[C@H](C1)CCCC2)C
CC(C)[C@H]1C[C@@H]2CCCC[C@@H]2C1
InChIKey=LMLWAZGWVVFEGX-ZSBIGDGJSA-N
InChI=1S/C12H22/c1-9(2)12-7-10-5-3-4-6-11(10)8-12/h9-12H,3-8H2,1-2H3/t10-,11+,12-
InChI=1/C12H22/c1-9(2)12-7-10-5-3-4-6-11(10)8-12/h9-12H,3-8H2,1-2H3/t10-,11+,12-
4.622414267994D+02
-2.384581053892D+03
653.9819005483
-462.5243484
1-A
2442.6914
43
165
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|
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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|
0.07968 0.20614 0.20744 0.24019 0.25191 0.27214 0.27577 0.28175 0.29724 0.31695 0.32278 0.32516 0.32766 0.32794 0.34398 0.35732 0.37060 0.39883 0.40243 0.41719 0.42555 0.43360 0.45007 0.46282 0.50751 0.51796 0.54184 0.61402 0.64584 0.70422 0.71094 0.71700 0.73697 0.74555 0.74963 0.75941 0.78494 0.80198 0.80786 0.81153 0.81357 0.83306 0.84206 0.87024 0.87767 0.88096 0.89332 0.91678 0.93685 0.95070 0.95230 0.97513 0.98227 1.01128 1.03888 1.05403 1.09926 1.10477 1.10795 1.10953 1.13072 1.13308 1.14366 1.14439 1.16848 1.17636 1.18453 1.19175 1.20634 1.21442 1.22493 1.23089 1.23194 1.25964 1.26358 1.27306 1.29000 1.32709 1.34521 1.38188 1.38522 1.41607 1.43021 1.52862 1.53176 1.57765 1.62343 1.63603 1.64654 1.68592 1.68816 1.72045 1.74225 1.76802 1.77086 1.78630 1.81924 1.86177 1.90446 1.91435 1.93508 2.02748 2.07842 2.11865 2.14502 2.17425 2.18217 2.18466 2.22252 2.22980 2.24701 2.25857 2.27165 2.31852 2.32106 2.33178 2.35210 2.38223 2.41325 2.43613 2.45835 2.46308 2.49591 2.49803 2.52764 2.59236 2.60279 2.61647 2.63009 2.64852 2.66232 2.73920 2.74634 2.77081 2.78232 2.83330 2.86116 2.89953 2.95721 2.96085 2.99585 3.01114 3.06407 3.07026 3.11583 3.13529 3.19444 3.26588 3.28133 3.31953 3.35446 3.62429 3.80060 4.51316 4.54658 4.56137 4.59429 4.63782 4.70894 4.73596 4.79025 4.85159 4.96869 5.07074 5.19293
9.17397
0.1769 -0.0000 -0.0627
0.1877
|XX|YY|ZZ|XY|XZ|YZ|
-67.1006 -68.1862 -76.6839 -0.0001 1.5394 0.0007
|XX|YY|ZZ|XY|XZ|YZ|
3.5563 2.4707 -6.0270 -0.0001 1.5394 0.0007
|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ|
-24.9442 -0.0008 0.0057 -7.7164 0.0005 -7.2536 10.9724 0.0007 0.0579 -0.0005
|XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY|
-2493.9924 -588.6709 -150.3842 -0.0019 20.0641 -0.0018 0.0039 -0.2626 0.0003 -532.8282 -477.7710 -140.4363 0.0078 3.5580 0.0015
0
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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|
59.3083 77.1465 143.9155 234.4907 235.5714 251.3844 269.2927 353.4593 362.3347 447.6732 490.9525 500.4305 527.2831 566.4234 604.8202 620.5204 773.6141 789.4496 812.0772 864.2652 869.8134 915.6872 941.7891 963.8287 975.7376 982.3983 1012.7557 1025.2078 1044.7197 1074.3076 1107.3478 1123.7909 1133.8110 1211.6223 1214.9618 1231.8034 1280.1999 1294.1986 1294.4526 1343.2418 1355.0645 1387.6651 1400.4176 1485.8529 1497.4072 1521.1879 1531.1265 1557.6235 1573.9134 1581.0670 1633.6237 1642.4664 1648.3664 1661.2927 1759.1001 1762.1123 1798.1038 1890.5032 3144.3352 3194.8937 3200.4894 3204.8143 3250.0602 3261.4261 3276.7687 3279.8012 3351.8924 3360.9348 3375.9870 3385.0644 3405.0610 3407.2387
2.5428 3.9294 3.2466 1.1236 3.1923 1.2929 2.9562 2.3617 3.3129 2.2701 2.6089 3.2465 2.5800 3.1659 6.0274 5.1485 2.7610 1.9785 1.5944 1.6467 2.2038 3.8721 1.6740 2.2909 5.4633 1.6104 1.1567 2.5661 1.5001 1.7049 1.2956 1.3290 1.8768 2.2543 1.8071 2.1550 1.1131 1.6439 1.1760 1.4658 1.3746 1.7148 2.3160 1.3725 1.4816 1.5075 2.9585 1.2966 1.2413 2.0476 1.0520 1.0438 1.0572 1.0462 6.7721 7.5137 5.7015 6.8457 1.0807 1.0399 1.0590 1.0665 1.1016 1.1002 1.1003 1.1003 1.0865 1.0881 1.0984 1.0994 1.0941 1.0961
0.0053 0.0138 0.0396 0.0364 0.1044 0.0481 0.1263 0.1738 0.2563 0.2680 0.3705 0.4790 0.4226 0.5985 1.2991 1.1680 0.9736 0.7265 0.6195 0.7247 0.9824 1.9129 0.8748 1.2539 3.0646 0.9157 0.6990 1.5891 0.9646 1.1593 0.9360 0.9889 1.4215 1.9498 1.5717 1.9265 1.0748 1.6223 1.1610 1.5583 1.4871 1.9455 2.6761 1.7853 1.9573 2.0553 4.0865 1.8535 1.8117 3.0158 1.6541 1.6591 1.6925 1.7012 12.3467 13.7459 10.8610 14.4153 6.2950 6.2540 6.3911 6.4540 6.8557 6.8948 6.9608 6.9739 7.1918 7.2415 7.3759 7.4220 7.4740 7.4976
0.0001 0.5609 0.1448 0.0140 1.0315 0.0065 0.3030 0.0393 2.7705 1.5567 16.9560 1.1186 2.9057 0.1349 4.5388 0.3445 3.8549 0.1010 15.3256 0.5606 16.8100 0.2512 0.1068 15.1679 2.6388 72.4135 0.0244 0.6331 0.0825 4.8588 0.5184 0.0907 6.2342 4.3369 1.4486 1.2102 0.3229 16.1936 1.3910 0.3765 2.9238 7.1923 3.7724 4.3909 10.9160 0.1450 0.8564 8.2560 4.0877 1.0979 0.2873 3.4149 0.5306 9.3068 1.0282 4.5515 0.2323 3.7519 14.3841 23.3814 21.6208 46.8605 0.7073 111.4878 28.2535 58.8684 0.9474 3.1406 42.8756 43.6823 17.6882 1.0796
1.2169 5.4814 1.6430 0.0372 0.6549 0.5164 0.4158 3.4994 0.2367 0.9064 7.3371 1.6194 9.0602 1.1516 8.3658 1.1691 8.0524 8.1451 6.1495 7.0336 0.9278 13.5065 2.0919 2.6892 3.3602 14.4149 0.7312 13.8189 6.9584 19.5347 4.8603 6.7470 1.7680 3.3790 43.3182 7.9258 11.1085 5.2298 43.2169 49.9340 0.7811 3.5738 0.8495 5.9291 35.7904 2.2144 35.6607 1.0191 2.4176 44.7309 7.2675 17.7670 31.1541 4.0882 130.1658 389.3203 4.4177 126.7198 126.5589 0.9921 214.7284 75.8921 7.1075 169.7118 33.1087 56.2363 34.0253 115.9325 75.7821 290.0895 18.1641 137.9131
0.7500 0.7450 0.7500 0.7500 0.7026 0.2998 0.7500 0.1419 0.7500 0.1249 0.5302 0.7500 0.2627 0.7500 0.7500 0.7175 0.2970 0.7500 0.7282 0.7500 0.6873 0.1705 0.7500 0.4955 0.7500 0.7266 0.7500 0.5329 0.7500 0.6508 0.7473 0.7500 0.7500 0.7500 0.3636 0.7500 0.1127 0.7416 0.7500 0.4259 0.7500 0.2522 0.7500 0.7500 0.5796 0.7500 0.2843 0.7500 0.7095 0.6936 0.7500 0.7500 0.7229 0.7496 0.2548 0.1201 0.7500 0.7500 0.3533 0.7499 0.0891 0.2464 0.7500 0.5662 0.7500 0.7460 0.7500 0.7475 0.7500 0.1132 0.7497 0.2176
0.8571 0.8539 0.8571 0.8571 0.8254 0.4613 0.8571 0.2485 0.8571 0.2220 0.6930 0.8571 0.4161 0.8571 0.8571 0.8355 0.4580 0.8571 0.8428 0.8571 0.8147 0.2914 0.8571 0.6627 0.8571 0.8417 0.8571 0.6953 0.8571 0.7885 0.8554 0.8571 0.8571 0.8571 0.5333 0.8571 0.2025 0.8517 0.8571 0.5974 0.8571 0.4028 0.8571 0.8571 0.7338 0.8571 0.4427 0.8571 0.8300 0.8191 0.8571 0.8571 0.8392 0.8569 0.4061 0.2144 0.8571 0.8571 0.5221 0.8571 0.1636 0.3954 0.8571 0.7230 0.8571 0.8546 0.8571 0.8555 0.8571 0.2033 0.8570 0.3574
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 6 6 6 6 6 6 6 6 6 6 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
746.15049 3253.85855 3853.44835
1.00000 -0.00000 -0.00013 0.00000 1.00000 -0.00000 0.00013 0.00000 1.00000
1
0.11608 0.02662 0.02248
2.41874 0.55465 0.46834
85.33 111.00 207.06 337.38 338.93 361.69 387.45 508.55 521.32 644.10 706.37 720.01 758.64 814.96 870.20 892.79 1113.06 1135.84 1168.40 1243.48 1251.47 1317.47 1355.02 1386.73 1403.87 1413.45 1457.13 1475.05 1503.12 1545.69 1593.23 1616.88 1631.30 1743.25 1748.06 1772.29 1841.92 1862.06 1862.43 1932.63 1949.64 1996.54 2014.89 2137.81 2154.43 2188.65 2202.95 2241.07 2264.51 2274.80 2350.42 2363.14 2371.63 2390.23 2530.95 2535.29 2587.07 2720.01 4524.00 4596.74 4604.79 4611.01 4676.11 4692.46 4714.54 4718.90 4822.63 4835.64 4857.29 4870.35 4899.12 4902.26
0.241057
0.251156
0.252100
0.205221
-462.283292
-462.273192
-462.272248
-462.319128
1.572363D-04
MUNgauss
RevisionA2.1
retrievium
05-Apr-2022
GDB_13 Smiles: CC(C)C1C=C2C=CC=CC2=C1
RHF
6-31G(d)
(6D,10F)
C1
158.109551
|X|Y|Z|
21.453113 43.288337 10.419942
21.309610
9
|36.858105|
|12.428016|36.858105|
|7.600781|12.428103|36.858105|
|7.474967|12.298540|7.475161|36.858105|
|6.188397|7.385322|4.858927|12.602992|36.858105|
|4.419317|5.401164|4.035174|8.171120|14.270128|36.858105|
|3.447010|3.895456|3.099616|5.049653|7.469484|13.084958|36.858105|
|2.861936|3.271320|2.749935|4.074665|5.156825|7.917180|14.276695|36.858105|
|2.750006|3.271330|2.861845|4.074666|4.606784|6.752020|7.767571|12.974463|36.858105|
|3.099682|3.895491|3.446883|5.049658|5.226113|7.540293|6.605695|7.767574|14.276692|36.858105|
|4.035261|5.401211|4.419163|8.171126|8.306958|12.886319|7.540304|6.752031|7.917186|13.084963|36.858105|
|4.858926|7.385482|6.188189|12.603061|8.099655|8.306970|5.226119|4.606790|5.156830|7.469493|14.270138|36.858105|
|17.545251|8.791530|7.043745|5.453375|4.668630|3.626159|2.957099|2.525337|2.449173|2.733712|3.409510|4.024372|0.500000|
|17.577068|8.718159|5.496571|6.731632|6.840399|4.732968|3.778729|3.044106|2.823817|3.095011|4.007885|4.499475|0.302618|0.500000|
|17.519121|8.759979|6.812596|6.809375|5.577586|4.045180|3.202428|2.682006|2.584251|2.904268|3.729332|4.503278|0.301793|0.301283|0.500000|
|8.904262|17.521105|8.904256|8.897437|6.827138|5.456351|4.035906|3.419204|3.419261|4.036091|5.456586|6.827822|0.211741|0.213730|0.173372|0.500000|
|5.496497|8.718132|17.576972|6.732650|4.499618|4.007888|3.094955|2.823750|3.044039|3.778696|4.733040|6.841174|0.143256|0.122380|0.138805|0.213705|0.500000|
|7.042884|8.791573|17.545266|5.453441|4.024346|3.409533|2.733720|2.449199|2.525394|2.957196|3.626268|4.668838|0.216127|0.143256|0.171143|0.211765|0.302617|0.500000|
|6.813457|8.760010|17.519101|6.808717|4.503186|3.729047|2.904106|2.584052|2.681699|3.201930|4.044524|5.576189|0.171201|0.138810|0.199863|0.173371|0.301286|0.301792|0.500000|
|6.877696|8.863338|6.878479|17.418372|8.948878|6.328408|4.342983|3.593878|3.593877|4.342982|6.328401|8.948911|0.141064|0.166846|0.205505|0.174627|0.166898|0.141065|0.205506|0.500000|
|6.462346|6.352010|4.289269|8.314481|17.755191|8.859089|6.455647|4.488345|3.850320|4.117475|5.709381|5.615860|0.134494|0.226200|0.164332|0.163300|0.106887|0.103263|0.112743|0.198262|0.500000|
|3.354021|3.580769|2.843588|4.418510|6.610552|8.673585|17.711582|9.052952|5.540859|4.811365|5.439113|4.244229|0.080414|0.105492|0.087038|0.102495|0.077242|0.070948|0.074611|0.108904|0.183556|0.500000|
|2.514072|2.790774|2.388624|3.339369|4.123072|5.611546|9.098081|17.710910|8.712506|5.617044|4.890528|3.655866|0.062598|0.074637|0.065890|0.080991|0.067786|0.060109|0.062781|0.083861|0.105225|0.217309|0.500000|
|2.388680|2.790786|2.513994|3.339369|3.655862|4.890522|5.617043|8.712505|17.710908|9.098076|5.611547|4.123074|0.060108|0.067787|0.062785|0.080993|0.074635|0.062599|0.065883|0.083860|0.088003|0.123509|0.214398|0.500000|
|2.843632|3.580817|3.353892|4.418517|4.244225|5.439108|4.811365|5.540859|9.052950|17.711585|8.673584|6.610558|0.070949|0.077243|0.074613|0.102502|0.105492|0.080417|0.087022|0.108904|0.095849|0.105101|0.123509|0.217308|0.500000|
|4.289202|6.352184|6.462065|8.314471|5.615848|5.709388|4.117484|3.850333|4.488365|6.455693|8.859127|17.755142|0.103265|0.106884|0.112738|0.163323|0.226249|0.134503|0.164272|0.198261|0.120182|0.095850|0.088003|0.105226|0.183558|0.500000|
462.241341
-2384.580911
873.205397
-67.372122
-1116.506295
653.981948
-462.524348
2.000612
4037FFFFFFFFFFFE
4190E3029FFFFFFC
4129223F711DC471
40BA6C0000000000
C010000000000000
415CB0EF7FFFFFFF