Version2.5
2022-04-05T20:59:35Z
10.1021/ja902302h
Gaussian16
RevisionB.01
DOC1ROB
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: C=CCC1(CC=C(C1)C=C)C=C
RHF
6-31G(d)
(6D,7F)
C=CCC1(CC=C(C1)C=C)C=C
C1[X(C12H16)]
78
C1
212
C=CCC1(CC=C(C1)C=C)C=C
C=CCC1(C=C)CC=C(C1)C=C
C=CCC1(CC=C(C1)C=C)C=C
InChIKey=IJBVVJKLCOXOLI-UHFFFAOYSA-N
InChI=1S/C12H16/c1-4-8-12(6-3)9-7-11(5-2)10-12/h4-7H,1-3,8-10H2
InChI=1/C12H16/c1-4-8-12(6-3)9-7-11(5-2)10-12/h4-7H,1-3,8-10H2
C=CCC1(CC=C(C1)C=C)C=C
C01[X(C12H16)]
78
C1
212
C=CCC1(CC=C(C1)C=C)C=C
CCC[C@@]1(CC)CC[C@H](C1)CC
CCC[C@@]1(CC)CC[C@@H](CC)C1
InChIKey=GWWVKJPVHAUYFZ-NEPJUHHUSA-N
InChI=1S/C12H24/c1-4-8-12(6-3)9-7-11(5-2)10-12/h11H,4-10H2,1-3H3/t11-,12+/m1/s1
InChI=1/C12H24/c1-4-8-12(6-3)9-7-11(5-2)10-12/h11H,4-10H2,1-3H3/t11-,12+/m1/s1
4.633818045472D+02
-2.422567915089D+03
671.8429379976
-463.6489197
1-A
2416.7216
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|
0.13632 0.18470 0.19314 0.24855 0.25266 0.26382 0.26855 0.27353 0.28205 0.29005 0.29722 0.31585 0.31870 0.32624 0.33287 0.34580 0.35078 0.35387 0.36497 0.38527 0.39834 0.41162 0.45320 0.45824 0.48048 0.49136 0.50904 0.52114 0.53783 0.56252 0.56635 0.63103 0.69617 0.70318 0.71113 0.76282 0.76972 0.77235 0.78744 0.79611 0.81408 0.81725 0.83402 0.84864 0.87359 0.87706 0.89218 0.89729 0.92280 0.92711 0.93763 0.94568 0.95802 0.97224 0.98118 0.99216 0.99964 1.01204 1.06188 1.10256 1.11527 1.12311 1.12609 1.13522 1.14530 1.14918 1.16464 1.16838 1.18016 1.18487 1.20597 1.20750 1.21185 1.22385 1.23583 1.24395 1.25002 1.27085 1.28099 1.28790 1.30843 1.34504 1.36318 1.39222 1.39767 1.43272 1.43881 1.50526 1.52794 1.57083 1.59837 1.60332 1.65314 1.70509 1.73581 1.74714 1.75915 1.77735 1.82410 1.85931 1.91824 1.93176 1.96894 1.97357 2.04164 2.05763 2.08744 2.12869 2.15068 2.15467 2.16412 2.19816 2.22261 2.26061 2.26862 2.29062 2.29845 2.32655 2.34721 2.36201 2.39102 2.40670 2.42069 2.44640 2.46536 2.49484 2.50648 2.51781 2.56083 2.56757 2.57267 2.60813 2.68903 2.69716 2.70393 2.73496 2.75748 2.77280 2.79006 2.83591 2.88238 2.90434 2.92570 2.95562 2.96209 2.97750 3.06556 3.09303 3.12549 3.16099 3.19681 3.20182 3.32052 3.38228 3.44404 3.51007 4.53706 4.56689 4.57784 4.61244 4.63241 4.65925 4.75772 4.78781 4.85641 4.91325 5.04842 5.22595
12.07713
0.0545 -0.2063 0.1250
0.2473
|XX|YY|ZZ|XY|XZ|YZ|
-72.7066 -75.5307 -72.7192 -0.5915 -0.1510 -0.0930
|XX|YY|ZZ|XY|XZ|YZ|
0.9456 -1.8785 0.9330 -0.5915 -0.1510 -0.0930
|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ|
8.5323 2.4976 3.3280 -8.4222 -4.1608 5.1355 9.1704 -2.6042 -0.6984 3.0834
|XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY|
-1915.0815 -883.1304 -419.9769 -32.6216 -26.5011 23.1842 3.6591 0.4949 -1.2388 -499.8748 -396.6236 -242.1330 -19.5276 6.3754 -8.1410
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|
46.8862 77.9489 94.4193 111.3468 142.5818 184.0849 202.4304 247.3325 316.7570 329.6792 385.0432 414.1044 442.2517 453.4606 505.6623 524.8043 620.7331 663.4228 741.1535 761.2264 787.4102 831.0349 931.7769 937.2480 959.4731 982.8409 1029.0323 1063.2850 1064.4733 1068.7955 1074.6730 1080.4250 1113.8625 1124.7825 1138.5743 1141.1819 1159.4719 1167.0972 1190.4374 1265.9844 1273.0220 1306.8971 1311.5446 1385.9742 1408.6261 1412.9228 1446.7254 1450.4278 1455.3839 1487.5543 1498.3365 1511.0190 1588.4483 1592.9739 1597.9780 1638.8110 1645.3040 1654.5375 1823.8590 1868.7178 1873.1514 1894.2467 3192.0421 3210.0389 3215.7000 3239.3751 3242.8129 3244.7610 3314.1846 3322.5583 3329.9020 3341.0495 3342.8807 3345.7342 3365.4467 3403.3459 3413.1094 3418.0173
3.7203 2.1638 2.7207 2.9038 2.3570 2.7580 2.8583 2.1744 2.6873 2.1261 1.9631 2.9390 2.2711 1.7719 2.4140 2.8877 2.3733 2.3126 1.5752 1.9706 2.0560 2.9289 1.9409 2.3940 2.0235 1.6378 1.8509 1.4246 1.3801 1.5938 1.3383 1.6464 1.5857 1.4936 1.2026 1.1550 1.6610 1.2193 2.1071 1.7825 1.9472 1.3546 1.7306 1.5181 1.3599 1.4097 1.3350 1.2907 1.2777 1.7962 1.5946 2.3040 1.2615 1.1901 1.2272 1.1055 1.0912 1.1005 4.4065 4.2493 4.1887 5.7867 1.0654 1.0611 1.0610 1.1037 1.1042 1.0987 1.0821 1.0609 1.0752 1.0924 1.0712 1.0780 1.0947 1.1161 1.1153 1.1167
0.0048 0.0077 0.0143 0.0212 0.0282 0.0551 0.0690 0.0784 0.1589 0.1362 0.1715 0.2969 0.2617 0.2147 0.3637 0.4686 0.5388 0.5997 0.5098 0.6728 0.7511 1.1918 0.9928 1.2390 1.0975 0.9321 1.1548 0.9490 0.9214 1.0727 0.9106 1.1323 1.1591 1.1133 0.9185 0.8862 1.3157 0.9785 1.7593 1.6832 1.8593 1.3632 1.7539 1.7181 1.5899 1.6581 1.6463 1.5998 1.5946 2.3418 2.1093 3.0993 1.8754 1.7793 1.8463 1.7493 1.7404 1.7750 8.6363 8.7430 8.6592 12.2337 6.3957 6.4420 6.4641 6.8237 6.8412 6.8154 7.0027 6.9004 7.0240 7.1844 7.0529 7.1094 7.3050 7.6166 7.6547 7.6865
0.0179 0.1891 0.0215 0.1192 0.1468 0.4039 0.2951 1.7279 0.8037 0.3009 1.1956 0.1069 1.4996 3.5554 2.3504 0.7446 0.1190 5.0978 0.3418 4.2024 5.6153 1.9430 6.7169 7.2327 0.8298 7.5626 0.6523 42.0617 44.0794 8.8900 50.6292 5.1830 2.9082 2.0988 5.0783 10.2930 8.8221 5.5740 1.9550 4.4568 5.4001 2.0192 5.1245 10.3658 1.1643 6.6683 1.6239 1.3324 1.6485 6.8561 2.2258 2.3223 1.7592 0.9208 3.2107 3.1869 0.5940 4.3711 7.7777 14.9176 5.9960 13.5858 28.1839 52.5811 17.7030 24.8463 43.0852 16.7542 19.1957 20.8376 15.0458 12.0509 11.7505 10.2971 28.2008 26.8679 24.2883 26.0913
2.9529 6.4125 14.9450 8.0513 2.6172 0.6620 4.2613 2.7482 2.2984 3.3154 5.7424 6.6980 1.1303 2.4531 5.6693 8.5566 3.0309 2.2402 8.3116 9.2968 1.1738 9.2777 5.7576 8.4690 2.6375 12.2239 2.8127 2.7937 1.2307 3.9225 1.0549 2.6874 2.7059 5.6495 6.6033 3.3504 4.7044 4.9583 6.6136 15.0634 7.4324 5.7569 27.3398 4.5955 9.7799 12.6674 18.8546 39.6684 29.6964 6.5452 3.1458 5.3539 55.0639 26.4878 16.1440 2.1245 18.5933 20.3937 2.5476 31.6559 41.0126 450.3164 50.0975 109.7689 128.0794 104.5841 44.2082 36.6284 40.7863 49.4440 23.9333 77.1259 154.3337 141.8081 144.6011 80.0953 69.2568 99.5824
0.7427 0.7257 0.7485 0.7491 0.7312 0.2622 0.6365 0.7128 0.6160 0.6395 0.7473 0.1315 0.6320 0.6997 0.7367 0.5814 0.7220 0.4752 0.6587 0.7496 0.7215 0.0495 0.7491 0.2716 0.7436 0.5564 0.6296 0.7418 0.7023 0.7404 0.7210 0.5957 0.6611 0.7466 0.7350 0.7438 0.4898 0.7297 0.3832 0.3704 0.7144 0.6491 0.3901 0.7114 0.6200 0.3827 0.5889 0.2602 0.3591 0.6397 0.4675 0.6672 0.3768 0.7500 0.1433 0.7500 0.6053 0.7152 0.3418 0.4177 0.1913 0.2685 0.2066 0.1604 0.0843 0.7250 0.7490 0.5604 0.6068 0.1717 0.7492 0.2426 0.1276 0.1463 0.3247 0.5931 0.7115 0.5761
0.8523 0.8410 0.8562 0.8566 0.8448 0.4155 0.7779 0.8323 0.7624 0.7801 0.8554 0.2325 0.7745 0.8233 0.8484 0.7353 0.8386 0.6443 0.7943 0.8569 0.8382 0.0944 0.8566 0.4272 0.8529 0.7150 0.7727 0.8518 0.8251 0.8509 0.8379 0.7467 0.7960 0.8549 0.8473 0.8531 0.6575 0.8437 0.5540 0.5406 0.8334 0.7872 0.5613 0.8313 0.7654 0.5535 0.7413 0.4130 0.5285 0.7802 0.6371 0.8004 0.5474 0.8571 0.2507 0.8571 0.7541 0.8340 0.5094 0.5893 0.3212 0.4233 0.3424 0.2765 0.1555 0.8406 0.8565 0.7182 0.7553 0.2930 0.8566 0.3905 0.2263 0.2553 0.4903 0.7446 0.8314 0.7311
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
1472.93272 2828.98175 3460.59610
0.99998 -0.00015 -0.00666 0.00012 0.99999 -0.00441 0.00666 0.00441 0.99997
1
0.05880 0.03062 0.02503
1.22527 0.63795 0.52151
67.46 112.15 135.85 160.20 205.14 264.86 291.25 355.86 455.74 474.33 553.99 595.80 636.30 652.43 727.54 755.08 893.10 954.52 1066.35 1095.23 1132.91 1195.67 1340.62 1348.49 1380.47 1414.09 1480.55 1529.83 1531.54 1537.76 1546.21 1554.49 1602.60 1618.31 1638.15 1641.91 1668.22 1679.19 1712.77 1821.47 1831.59 1880.33 1887.02 1994.11 2026.70 2032.88 2081.52 2086.84 2093.97 2140.26 2155.77 2174.02 2285.42 2291.93 2299.13 2357.88 2367.23 2380.51 2624.13 2688.67 2695.05 2725.40 4592.64 4618.53 4626.68 4660.74 4665.68 4668.49 4768.37 4780.42 4790.99 4807.03 4809.66 4813.77 4842.13 4896.66 4910.70 4917.76
0.263002
0.274800
0.275744
0.224730
-463.385918
-463.374120
-463.373176
-463.424190
1.711018D-04
MUNgauss
RevisionA2.1
retrievium
05-Apr-2022
GDB_13 Smiles: C=CCC1(CC=C(C1)C=C)C=C
RHF
6-31G(d)
(6D,10F)
C1
160.125201
|X|Y|Z|
25.904507 37.806019 17.787381
25.922851
5
|36.858105|
|14.437832|36.858105|
|7.604726|12.641894|36.858105|
|5.230219|7.372459|12.349968|36.858105|
|5.024171|6.129799|7.361049|12.210516|36.858105|
|3.917250|4.701602|5.135607|7.902861|12.671281|36.858105|
|3.704340|4.661764|5.109465|7.842342|8.066727|14.373502|36.858105|
|4.331757|6.031125|7.341838|12.197656|7.748548|8.132594|12.596120|36.858105|
|2.980241|3.576851|3.741579|4.954792|5.042229|7.686172|12.988610|7.249615|36.858105|
|2.714601|3.252743|3.375697|4.187157|3.940854|5.155243|7.677047|6.181811|14.395768|36.858105|
|3.897827|4.877560|7.531931|12.546957|7.674742|5.957445|5.931786|7.691295|4.268389|3.738459|36.858105|
|3.588341|4.290407|6.489499|7.443099|5.292350|4.238877|4.231312|5.318467|3.332432|3.058890|14.440190|36.858105|
|17.687309|9.076800|6.886439|4.845646|4.794223|3.629997|3.338785|3.822953|2.701975|2.452144|3.842641|3.658570|0.500000|
|17.709746|9.095923|5.463683|4.200387|4.170846|3.488472|3.338881|3.756194|2.791054|2.573004|3.245804|2.998520|0.289174|0.500000|
|9.239736|17.673771|8.599744|6.479242|5.423585|4.663274|4.949720|6.463074|3.904140|3.629999|4.381719|3.797098|0.174161|0.220994|0.500000|
|6.019071|8.989134|17.505292|8.869933|5.428831|4.270858|4.531082|6.762493|3.502741|3.307234|6.929837|6.684883|0.152409|0.130127|0.207205|0.500000|
|7.321464|8.996999|17.553354|8.844561|6.662088|4.506126|4.231016|5.417436|3.212139|2.892080|7.004471|6.797435|0.219347|0.143987|0.172315|0.303447|0.500000|
|4.342891|4.913022|6.043584|8.639157|17.534613|8.781087|5.984819|5.712227|4.205553|3.379220|7.563627|5.514808|0.122717|0.101180|0.118844|0.130477|0.172166|0.500000|
|6.279383|7.189331|7.223961|8.643694|17.538800|8.891993|6.333080|6.233732|4.376585|3.531391|5.648554|4.382908|0.163765|0.143065|0.169683|0.143567|0.186485|0.303711|0.500000|
|3.406917|3.861462|4.054865|5.535121|8.387743|17.697190|8.952433|5.635796|6.817033|4.632257|4.648620|3.546374|0.089289|0.086739|0.106603|0.096110|0.103354|0.201557|0.195632|0.500000|
|4.758506|6.939534|7.161542|8.597862|6.212971|6.361032|8.885143|17.539368|6.369154|5.938728|5.647927|4.396653|0.110828|0.117245|0.240104|0.190261|0.142394|0.130133|0.158840|0.133124|0.500000|
|3.640959|4.832662|6.036591|8.657903|5.720867|6.023885|8.763444|17.548903|6.563102|6.346357|7.617622|5.578689|0.091540|0.089029|0.142326|0.174303|0.131141|0.131070|0.130575|0.127634|0.304341|0.500000|
|2.719139|3.146967|3.242938|4.166932|4.570412|7.067630|8.810441|5.354835|17.669650|9.191252|3.700160|2.959426|0.069446|0.071587|0.093598|0.083491|0.079808|0.110337|0.112754|0.205663|0.133968|0.135412|0.500000|
|2.379168|2.771650|2.837482|3.393402|3.276651|4.168197|5.514983|4.583285|9.101193|17.722612|3.117458|2.633660|0.060240|0.063524|0.085187|0.077609|0.069090|0.080363|0.083283|0.109922|0.124907|0.131315|0.220220|0.500000|
|2.824647|3.457828|3.625449|4.388854|3.841662|4.662547|6.886474|6.818380|9.048590|17.714408|3.915654|3.247748|0.070343|0.073951|0.108953|0.102061|0.084647|0.091128|0.095980|0.112148|0.191262|0.213242|0.173599|0.289576|0.500000|
|3.316054|4.010605|5.455993|8.722002|7.038508|6.393040|6.359984|7.026630|4.696692|4.012851|17.643180|9.250054|0.090497|0.079212|0.104151|0.141051|0.142032|0.201920|0.140961|0.142085|0.140704|0.201954|0.114571|0.093142|0.113108|0.500000|
|2.992828|3.453883|4.749154|5.412952|4.310300|3.677175|3.672637|4.326975|3.032561|2.819418|9.142538|17.708563|0.085241|0.071352|0.087091|0.136656|0.138456|0.128584|0.100827|0.088678|0.101115|0.129818|0.076167|0.068715|0.082406|0.223021|0.500000|
|3.916894|4.634429|7.187654|6.625867|4.744066|3.735816|3.731350|4.772730|2.985444|2.785030|9.023407|17.727541|0.112916|0.089479|0.110629|0.221669|0.226450|0.133983|0.116411|0.087793|0.116941|0.135667|0.073902|0.067178|0.082974|0.173820|0.290192|0.500000|
463.381405
-2422.565695
891.735065
-68.042680
-1135.491906
671.842986
-463.648919
2.000577
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C000000000000000
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