Version2.5
2022-04-05T11:22:39Z
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=CC1CC2C(C)=CC=C2C1
RHF
6-31G(d)
(6D,7F)
CC=CC1CC2C(C)=CC=C2C1
C1[X(C12H16)]
78
C1
212
CC=CC1CC2C(C)=CC=C2C1
CC=CC1CC2=CC=C(C2C1)C
CC=CC1CC2C(=CC=C2C1)C
InChIKey=ZJIDUNPWQAFKPF-UHFFFAOYSA-N
InChI=1S/C12H16/c1-3-4-10-7-11-6-5-9(2)12(11)8-10/h3-6,10,12H,7-8H2,1-2H3
InChI=1/C12H16/c1-3-4-10-7-11-6-5-9(2)12(11)8-10/h3-6,10,12H,7-8H2,1-2H3
CC=CC1CC2C(C)=CC=C2C1
C01[X(C12H16)]
78
C1
212
CC=CC1CC2C(C)=CC=C2C1
CCC[C@H]1C[C@@H]2[C@H](C1)CC[C@H]2C
CCC[C@@H]1C[C@@H]2CC[C@@H](C)[C@@H]2C1
InChIKey=QIAKXGMNHWUNHP-WYUUTHIRSA-N
InChI=1S/C12H22/c1-3-4-10-7-11-6-5-9(2)12(11)8-10/h9-12H,3-8H2,1-2H3/t9-,10-,11+,12+/m1/s1
InChI=1/C12H22/c1-3-4-10-7-11-6-5-9(2)12(11)8-10/h9-12H,3-8H2,1-2H3/t9-,10-,11+,12+/m1/s1
4.634462201145D+02
-2.405999829350D+03
663.3540708239
-463.6807261
1-A
2915.8130
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|
0.14291 0.19607 0.23892 0.24593 0.26098 0.26549 0.26640 0.28982 0.30098 0.30611 0.31477 0.32040 0.32654 0.32941 0.33468 0.34070 0.34745 0.35384 0.36444 0.36917 0.39177 0.42268 0.43392 0.45661 0.47198 0.49219 0.51492 0.51745 0.54916 0.58956 0.61694 0.68171 0.71752 0.72800 0.74723 0.75417 0.76841 0.77073 0.78242 0.79174 0.79998 0.80788 0.84357 0.84972 0.86669 0.87641 0.89183 0.90018 0.91098 0.92611 0.93320 0.95596 0.96932 0.98175 0.99231 1.00912 1.04264 1.04766 1.06516 1.08072 1.09831 1.11870 1.12863 1.14234 1.14318 1.14623 1.15420 1.16015 1.17080 1.17172 1.17630 1.19010 1.19822 1.20911 1.21613 1.21801 1.23453 1.24530 1.25233 1.26833 1.29493 1.31683 1.36232 1.38673 1.42101 1.45364 1.47304 1.53272 1.55142 1.60072 1.61745 1.64681 1.68679 1.69380 1.72607 1.75518 1.79055 1.81323 1.86085 1.87544 1.92612 1.99450 2.00389 2.04873 2.07739 2.09251 2.10452 2.13462 2.16522 2.17071 2.20546 2.21080 2.22884 2.23845 2.25615 2.29380 2.30350 2.33237 2.33828 2.36379 2.38236 2.41391 2.42194 2.46952 2.48588 2.51613 2.54709 2.56396 2.58784 2.59822 2.63133 2.65321 2.66150 2.67223 2.70389 2.73062 2.73964 2.76513 2.77445 2.83057 2.85774 2.88356 2.89948 2.93518 2.97266 3.02349 3.03986 3.08383 3.12485 3.16669 3.25817 3.27530 3.35131 3.37124 3.40322 3.53756 4.54444 4.56398 4.58279 4.62953 4.68684 4.74692 4.76725 4.83078 4.89226 4.98884 5.11556 5.16828
11.65726
-0.6001 -0.4162 0.1004
0.7372
|XX|YY|ZZ|XY|XZ|YZ|
-71.9818 -73.6184 -73.3539 -0.6081 -1.5863 -2.0276
|XX|YY|ZZ|XY|XZ|YZ|
1.0029 -0.6337 -0.3692 -0.6081 -1.5863 -2.0276
|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ|
-5.8093 2.1157 2.7804 4.2057 -4.7257 -5.7195 -6.0078 -1.0573 -2.4410 -2.9681
|XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY|
-3147.5134 -603.3616 -196.6472 11.4476 -47.3280 6.5363 -9.7783 5.2164 -3.0081 -644.5598 -571.6537 -135.3379 -17.4076 -9.5583 -3.4789
0
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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|
52.7707 63.7958 122.4606 165.4887 181.1198 203.5305 221.1573 239.4302 280.0404 332.8502 358.4854 402.8215 487.1403 504.4150 597.8287 614.5520 659.3941 692.5603 776.6559 873.9298 898.2890 914.6843 948.5173 978.8353 986.2458 1010.1660 1020.8885 1054.1282 1087.8900 1115.3055 1117.9827 1142.7642 1154.2667 1174.4063 1178.5598 1183.2981 1208.0574 1254.5440 1271.7931 1290.2765 1321.8870 1358.1314 1380.9583 1405.7592 1428.9945 1435.1157 1454.3502 1461.5647 1484.2574 1495.9453 1528.8523 1567.7954 1568.2664 1625.4457 1625.6113 1632.3191 1636.9117 1638.9301 1643.9405 1799.1287 1855.4623 1910.2785 3158.1449 3187.5544 3192.3065 3201.3767 3209.7348 3214.7481 3230.8654 3238.4733 3246.5430 3261.9933 3270.2668 3270.5426 3300.0727 3315.5410 3369.3586 3387.6261
3.3521 2.8649 1.7958 1.2807 1.3202 3.0381 1.5519 2.6059 2.2972 3.0246 4.1794 2.7992 2.3352 2.5018 3.7637 2.7677 3.4028 2.7476 4.6580 2.2615 1.6378 2.7955 1.3555 2.1168 1.9436 1.7934 1.5572 1.7523 1.4951 1.2976 1.2641 2.2604 2.2361 1.7858 2.8576 1.5496 1.8854 1.4308 2.1276 1.8940 1.4876 1.3185 1.3460 1.4460 1.4665 1.5853 1.2965 1.2903 1.9249 2.2840 1.4972 1.3053 1.2831 1.0469 1.0456 1.0917 1.0682 1.0525 1.1009 7.8908 6.7309 5.6807 1.0820 1.0388 1.0377 1.0821 1.0650 1.0645 1.1013 1.1015 1.1048 1.1032 1.1011 1.1008 1.0909 1.0897 1.0937 1.0981
0.0055 0.0069 0.0159 0.0207 0.0255 0.0741 0.0447 0.0880 0.1061 0.1974 0.3165 0.2676 0.3265 0.3750 0.7925 0.6159 0.8717 0.7765 1.6554 1.0177 0.7787 1.3780 0.7185 1.1949 1.1138 1.0783 0.9562 1.1472 1.0426 0.9510 0.9309 1.7392 1.7553 1.4511 2.3386 1.2784 1.6212 1.3268 2.0275 1.8578 1.5316 1.4329 1.5124 1.6836 1.7644 1.9237 1.6157 1.6239 2.4985 3.0114 2.0619 1.8904 1.8593 1.6296 1.6280 1.7139 1.6864 1.6657 1.7529 15.0487 13.6529 12.2137 6.3582 6.2184 6.2308 6.5340 6.4646 6.4818 6.7733 6.8066 6.8610 6.9163 6.9381 6.9376 6.9998 7.0577 7.3155 7.4250
0.0363 0.1187 0.1074 0.0981 0.0456 0.8194 0.9641 0.5172 3.6266 0.6537 0.0527 3.3790 0.1730 0.2367 0.6947 3.6541 3.0077 9.3530 3.2144 3.4609 0.1426 1.7300 31.2169 1.5439 3.1685 5.7175 5.3545 0.0800 3.7828 13.6884 9.3799 9.2773 1.5318 1.0572 0.2264 1.8907 2.0205 2.0636 0.5651 3.0548 1.9693 0.7128 1.6837 4.0263 1.2397 3.2133 2.2099 0.7162 5.2128 2.6916 0.4993 1.1289 5.4281 5.8187 4.6001 1.0214 5.4045 4.4372 3.6143 7.6501 4.6955 1.4977 16.0752 52.8291 55.0954 13.9702 25.2659 45.5205 40.5652 39.8718 30.3927 48.5845 18.9899 33.6114 24.3465 47.2106 31.0038 30.4955
1.4962 3.8757 2.1286 0.6436 0.5967 3.0253 3.1881 0.5803 2.4656 3.3692 6.0991 2.5456 0.5326 0.5702 4.7911 1.2705 3.4398 6.2319 3.1267 7.0420 11.3154 17.0337 0.1495 7.7057 0.5785 6.5495 5.5098 2.6370 2.5090 6.1540 5.3288 11.1410 3.5209 4.0963 6.0682 2.0930 6.1602 3.8047 10.2822 7.3965 2.7331 5.2542 9.5602 6.1673 4.1827 16.0151 31.2077 4.5992 21.9963 8.9224 4.1847 12.7302 13.6387 21.2446 16.8226 13.1885 17.1940 32.8002 16.2957 97.8240 24.0114 89.9539 63.7258 146.9538 201.2262 36.6554 49.6967 143.3039 87.8489 132.8067 76.2438 67.2958 62.4520 94.9090 62.1547 46.7251 106.8839 165.4439
0.7393 0.7473 0.7488 0.7468 0.7232 0.5802 0.7433 0.6590 0.7460 0.3809 0.1750 0.7147 0.7490 0.7372 0.4236 0.2152 0.5157 0.2897 0.7464 0.1740 0.7496 0.1231 0.6289 0.7148 0.7122 0.5335 0.7468 0.6595 0.4126 0.2479 0.1782 0.7104 0.7029 0.7313 0.1177 0.7440 0.6523 0.5197 0.7482 0.7461 0.7266 0.6915 0.4834 0.5225 0.7353 0.6023 0.3354 0.6626 0.6513 0.7144 0.4297 0.5376 0.6222 0.7473 0.7500 0.6365 0.6357 0.6191 0.7282 0.1483 0.4557 0.2706 0.4398 0.0281 0.0653 0.6046 0.1081 0.0965 0.7494 0.7496 0.7444 0.3431 0.7484 0.7076 0.3154 0.2004 0.6352 0.1754
0.8501 0.8554 0.8563 0.8551 0.8393 0.7344 0.8528 0.7944 0.8545 0.5517 0.2979 0.8336 0.8565 0.8487 0.5951 0.3541 0.6805 0.4492 0.8548 0.2964 0.8569 0.2192 0.7722 0.8337 0.8319 0.6958 0.8550 0.7948 0.5842 0.3974 0.3024 0.8307 0.8255 0.8448 0.2106 0.8532 0.7896 0.6839 0.8559 0.8546 0.8417 0.8176 0.6517 0.6864 0.8475 0.7518 0.5023 0.7971 0.7888 0.8334 0.6011 0.6993 0.7671 0.8554 0.8571 0.7779 0.7773 0.7647 0.8427 0.2584 0.6260 0.4260 0.6110 0.0547 0.1226 0.7536 0.1950 0.1760 0.8568 0.8569 0.8535 0.5109 0.8561 0.8288 0.4796 0.3338 0.7769 0.2984
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
770.37312 4081.40062 4594.45044
0.99996 -0.00845 0.00194 0.00847 0.99992 -0.00892 -0.00187 0.00894 0.99996
1
0.11243 0.02122 0.01885
2.34268 0.44219 0.39281
75.93 91.79 176.19 238.10 260.59 292.84 318.20 344.49 402.92 478.90 515.78 579.57 700.89 725.74 860.14 884.20 948.72 996.44 1117.43 1257.39 1292.44 1316.03 1364.70 1408.33 1418.99 1453.40 1468.83 1516.66 1565.23 1604.68 1608.53 1644.18 1660.73 1689.71 1695.68 1702.50 1738.13 1805.01 1829.83 1856.42 1901.90 1954.05 1986.89 2022.57 2056.00 2064.81 2092.49 2102.87 2135.52 2152.33 2199.68 2255.71 2256.39 2338.65 2338.89 2348.54 2355.15 2358.05 2365.26 2588.54 2669.60 2748.46 4543.87 4586.18 4593.02 4606.07 4618.09 4625.31 4648.49 4659.44 4671.05 4693.28 4705.18 4705.58 4748.07 4770.32 4847.76 4874.04
0.264578
0.275827
0.276772
0.227023
-463.416148
-463.404899
-463.403955
-463.453703
1.668556D-04
MUNgauss
RevisionA2.1
retrievium
05-Apr-2022
GDB_13 Smiles: CC=CC1CC2C(C)=CC=C2C1
RHF
6-31G(d)
(6D,10F)
C1
160.125201
|X|Y|Z|
21.073539 12.224093 48.190172
23.154613
8
|36.858105|
|12.674892|36.858105|
|7.594464|14.430466|36.858105|
|4.859804|7.589935|12.677986|36.858105|
|3.890482|5.274280|7.446231|12.273545|36.858105|
|3.057367|3.922884|5.044926|7.900948|12.401358|36.858105|
|2.533362|3.061040|3.755101|4.967717|7.099510|12.616139|36.858105|
|2.280359|2.685494|3.151541|3.901184|5.445310|7.174719|12.708628|36.858105|
|2.370982|2.808184|3.435826|4.371755|5.426793|8.280388|14.285512|7.477214|36.858105|
|2.624324|3.159621|3.974474|5.199225|5.683735|8.222995|8.236668|5.039319|12.871596|36.858105|
|3.097031|3.940298|5.197647|7.928701|8.155329|12.673824|8.053112|4.987681|8.361979|14.351547|36.858105|
|3.877059|5.248252|7.412572|12.175858|7.709413|7.699535|5.131584|3.757929|5.074894|7.233192|12.660505|36.858105|
|17.523841|8.870272|5.920678|4.197605|3.583978|2.829314|2.384349|2.199035|2.205086|2.381565|2.776294|3.327764|0.500000|
|17.524022|8.870100|5.920764|4.196462|3.337033|2.748270|2.300157|2.070201|2.184858|2.437966|2.843330|3.570190|0.302818|0.500000|
|17.566239|8.854311|7.153506|4.573416|3.807219|2.996132|2.531845|2.271409|2.399702|2.659333|3.078800|3.797448|0.301047|0.301032|0.500000|
|8.659097|17.639738|9.200221|6.984943|4.924368|3.831047|2.967783|2.635932|2.694241|3.000742|3.759584|4.897724|0.206650|0.206654|0.171274|0.500000|
|6.984173|9.188017|17.618452|8.671044|6.600639|4.646327|3.669444|3.077514|3.452407|3.997962|4.947967|6.592746|0.151857|0.151882|0.217845|0.174662|0.500000|
|4.630606|7.295629|9.010586|17.531420|8.875079|6.897639|4.466797|3.672958|3.877549|4.450051|6.446081|8.800871|0.114492|0.114463|0.114758|0.223047|0.172868|0.500000|
|3.842070|5.118912|6.429103|8.659809|17.562024|8.593363|5.970442|5.328246|4.471764|4.404238|5.729499|5.567263|0.102566|0.090667|0.102144|0.138344|0.154648|0.219520|0.500000|
|3.853036|4.906939|7.027852|8.731615|17.522348|8.820850|6.691523|5.244669|5.452891|5.607561|7.108329|6.630117|0.098386|0.090791|0.109843|0.120466|0.202535|0.174072|0.301285|0.500000|
|2.913583|3.750356|4.537666|6.964852|8.855233|17.440360|8.933756|6.479753|6.367430|6.288364|8.853690|6.561021|0.075799|0.073768|0.077445|0.106696|0.111492|0.200292|0.214243|0.173864|0.500000|
|2.391935|2.797924|3.275640|3.928061|5.719571|6.390549|8.867803|17.519109|5.825431|4.353861|4.477624|3.585658|0.064765|0.059546|0.066470|0.075603|0.089594|0.101656|0.165692|0.159915|0.157042|0.500000|
|2.048944|2.360732|2.734934|3.269031|4.271484|5.368376|8.885220|17.567724|7.019096|4.596487|4.241552|3.255603|0.054947|0.052129|0.057152|0.064106|0.075457|0.085417|0.114798|0.118977|0.136144|0.301249|0.500000|
|2.198054|2.596772|2.974446|3.700236|4.924324|6.452865|8.866770|17.515495|5.886604|4.377930|4.505091|3.519595|0.059300|0.055823|0.059942|0.072391|0.078802|0.101248|0.140471|0.124259|0.187499|0.302726|0.301346|0.500000|
|2.110918|2.438027|2.906867|3.517251|4.214086|5.689594|8.878193|6.568838|17.709033|8.414158|5.776674|4.005034|0.054950|0.054446|0.059677|0.065061|0.082121|0.088363|0.101366|0.120516|0.133107|0.144137|0.200561|0.145853|0.500000|
|2.476894|2.905044|3.576415|4.368691|4.467557|5.662498|5.728983|4.013547|8.406907|17.721950|8.839987|6.165203|0.062121|0.064847|0.070423|0.076198|0.102173|0.105314|0.100052|0.126105|0.130784|0.098967|0.106390|0.098853|0.196929|0.500000|
|3.995902|5.113407|7.247144|8.633921|6.152386|5.799183|4.405361|3.330639|4.588146|6.568401|8.857761|17.551102|0.093079|0.102983|0.113304|0.125339|0.205027|0.176380|0.129235|0.168033|0.135830|0.089671|0.082526|0.085241|0.104724|0.173790|0.500000|
|3.655633|4.867896|6.070139|8.668437|5.739002|6.049061|4.308824|3.304597|4.311056|5.909130|8.741549|17.543219|0.087470|0.097197|0.096840|0.133985|0.145296|0.228010|0.127870|0.136093|0.162844|0.086612|0.080739|0.088858|0.098082|0.149004|0.303315|0.500000|
463.445899
-2405.998574
883.619683
-68.101853
-1127.034846
663.354119
-463.680727
2.000507
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4184DD1B1FFFFFFF
411E58E1A2E8BA2D
40C0178000000000
402A000000000000
4133B2A000000000