Version2.5
2022-04-06T10:57:07Z
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#CC12C=CCCC1CC2C
RHF
6-31G(d)
(6D,7F)
CC#CC12C=CCCC1CC2C
C1[X(C12H16)]
78
C1
212
CC#CC12C=CCCC1CC2C
CC#CC12C=CCCC2CC1C
CC#CC12C=CCCC1CC2C
InChIKey=XAJDSSSXCZFGPW-UHFFFAOYSA-N
InChI=1S/C12H16/c1-3-7-12-8-5-4-6-11(12)9-10(12)2/h5,8,10-11H,4,6,9H2,1-2H3
InChI=1/C12H16/c1-3-7-12-8-5-4-6-11(12)9-10(12)2/h5,8,10-11H,4,6,9H2,1-2H3
CC#CC12C=CCCC1CC2C
C01[X(C12H16)]
78
C1
212
CC#CC12C=CCCC1CC2C
CCC[C@]12CCCC[C@@H]2C[C@H]1C
CCC[C@@]12CCCC[C@@H]1C[C@H]2C
InChIKey=NFUXSTWESPWBOL-UTUOFQBUSA-N
InChI=1S/C12H22/c1-3-7-12-8-5-4-6-11(12)9-10(12)2/h10-11H,3-9H2,1-2H3/t10-,11-,12+/m1/s1
InChI=1/C12H22/c1-3-7-12-8-5-4-6-11(12)9-10(12)2/h10-11H,3-9H2,1-2H3/t10-,11-,12+/m1/s1
4.634214417148D+02
-2.456366759997D+03
688.5435468790
-463.6438527
1-A
2243.6025
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|
0.18753 0.21958 0.23264 0.24351 0.25361 0.25837 0.27123 0.28427 0.30011 0.30599 0.31503 0.32367 0.32955 0.33109 0.34081 0.34296 0.35798 0.37463 0.38392 0.38988 0.39955 0.40335 0.41663 0.43468 0.44086 0.46491 0.47495 0.50872 0.56062 0.58432 0.61141 0.64134 0.68930 0.69809 0.71018 0.73735 0.74560 0.76915 0.77829 0.78681 0.81534 0.82263 0.83999 0.84963 0.86663 0.88125 0.89801 0.90419 0.92224 0.94135 0.95591 0.98328 0.98904 0.99407 1.02262 1.04531 1.07091 1.07693 1.08312 1.10963 1.12399 1.12955 1.13484 1.14466 1.14798 1.16012 1.16612 1.17494 1.17959 1.19197 1.19684 1.20210 1.20763 1.21172 1.23140 1.24039 1.25307 1.26320 1.26715 1.28903 1.29068 1.33959 1.37325 1.38547 1.43856 1.44773 1.46818 1.52109 1.61624 1.62425 1.70111 1.74846 1.75768 1.79487 1.81645 1.83805 1.85247 1.86063 1.88545 1.88909 1.94842 1.97287 1.99869 2.02718 2.04669 2.06789 2.09480 2.14519 2.17901 2.19261 2.20347 2.23206 2.24024 2.25830 2.27551 2.28651 2.30252 2.31730 2.36212 2.36804 2.39527 2.40325 2.44181 2.46232 2.46356 2.48543 2.50946 2.54527 2.55635 2.59352 2.60556 2.62433 2.62602 2.64729 2.68604 2.71068 2.75921 2.77075 2.78408 2.82076 2.83161 2.90127 2.92183 2.94581 2.97240 3.01331 3.03183 3.05319 3.15247 3.17364 3.20220 3.24869 3.35414 3.40126 3.45563 3.96342 4.55476 4.55982 4.62056 4.69529 4.77324 4.79674 4.86269 4.94299 5.03371 5.05069 5.21019 5.51756
14.30328
-0.0085 0.0053 0.2296
0.2298
|XX|YY|ZZ|XY|XZ|YZ|
-67.3506 -73.7995 -72.9987 -1.1375 0.4868 0.1354
|XX|YY|ZZ|XY|XZ|YZ|
4.0323 -2.4166 -1.6158 -1.1375 0.4868 0.1354
|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ|
25.9412 -0.4572 -1.5525 0.3250 -15.0751 3.0229 0.5349 -0.8748 0.9982 -2.5043
|XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY|
-1651.3813 -917.8934 -388.5146 -41.4066 12.4569 -7.4441 -4.7860 -0.0936 8.2369 -433.1890 -360.2445 -215.7274 0.6885 6.2591 3.3237
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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|
-9.5322 74.3793 92.5252 118.4522 186.1470 215.3330 270.7932 272.6929 291.6250 343.1711 370.3137 419.2501 453.5728 497.6487 547.3211 578.7164 610.0363 635.0000 733.8610 775.1635 833.4460 883.6964 923.4324 965.4546 969.5105 1000.2405 1036.0801 1048.2645 1070.4929 1117.7860 1127.4458 1157.6895 1164.3813 1165.3312 1172.5320 1189.9668 1212.7266 1250.0147 1299.2583 1305.8619 1333.9246 1344.1178 1384.6282 1403.0965 1409.9489 1447.4111 1486.9762 1497.1490 1512.9604 1539.5859 1557.8432 1564.9233 1567.1091 1626.5731 1627.0173 1627.6597 1637.2360 1640.4003 1643.6839 1649.0091 1883.8889 2549.1718 3184.0958 3195.5269 3201.1372 3209.7299 3219.7676 3227.3444 3233.9788 3235.5872 3248.2231 3261.4914 3274.9588 3275.2652 3275.5130 3282.7262 3325.6248 3351.6976
1.0134 3.2161 2.8915 2.9089 2.8481 2.6284 1.2032 1.9412 3.0985 3.1002 3.1540 2.2014 4.1162 2.9526 3.7680 3.6406 4.8249 4.2793 2.9403 1.6910 1.5081 2.2018 2.8901 2.4901 2.3369 1.8480 2.1129 2.0870 2.3659 1.7886 1.2613 1.5254 1.3989 1.3939 2.3511 1.5085 1.9721 1.9981 2.7364 1.5288 1.2696 1.4361 1.3725 1.5317 1.4449 1.6297 1.5243 1.4451 1.5314 1.6062 1.4746 1.2542 1.3074 1.0416 1.0426 1.0833 1.0616 1.0470 1.1124 1.1030 6.6988 11.9132 1.0684 1.0665 1.0378 1.0347 1.0906 1.0755 1.0960 1.0865 1.0851 1.1013 1.1031 1.1033 1.1032 1.1042 1.0856 1.0981
0.0001 0.0105 0.0146 0.0240 0.0581 0.0718 0.0520 0.0851 0.1553 0.2151 0.2548 0.2280 0.4989 0.4308 0.6650 0.7184 1.0579 1.0167 0.9330 0.5987 0.6172 1.0130 1.4520 1.3675 1.2942 1.0893 1.3363 1.3512 1.5974 1.3167 0.9446 1.2045 1.1174 1.1152 1.9045 1.2585 1.7089 1.8395 2.7215 1.5360 1.3310 1.5286 1.5504 1.7766 1.6923 2.0116 1.9858 1.9084 2.0653 2.2431 2.1085 1.8097 1.8917 1.6237 1.6262 1.6909 1.6766 1.6600 1.7707 1.7672 14.0074 45.6118 6.3823 6.4163 6.2655 6.2806 6.6614 6.6003 6.7537 6.7016 6.7455 6.9023 6.9707 6.9730 6.9736 7.0109 7.0740 7.2679
0.0001 0.5365 0.8303 0.5589 0.0075 1.7971 0.5767 1.8347 4.8647 3.2977 0.3230 0.2671 0.3810 0.3129 0.0084 0.6320 0.6375 1.6126 0.4213 12.7144 22.3847 2.1513 2.7056 1.3002 0.7474 1.4979 0.9328 0.3327 5.3416 4.2492 0.6518 2.9947 0.4595 0.2911 0.3567 1.8992 1.2251 0.8405 16.4573 4.5804 1.6198 0.5292 4.3272 3.0744 5.3769 2.2499 1.6873 3.5347 0.8101 3.2946 0.7055 11.3563 1.9062 4.9969 4.1644 2.1635 3.4013 4.4159 1.7359 2.0574 1.7614 0.1687 33.0090 27.7143 35.3909 44.8123 65.7565 23.9711 16.2082 88.6854 14.8518 62.4005 18.5986 10.3862 40.0565 70.9736 13.2661 42.9938
0.0014 2.7252 1.8515 0.9238 1.6800 1.2648 0.1538 0.3687 2.3569 3.6069 5.5013 2.1584 6.2396 2.5781 7.5704 5.8680 3.8117 4.9762 12.0488 4.1874 4.6906 2.0823 12.3096 3.2185 3.3015 8.1253 10.2062 2.9346 8.5189 3.0958 3.0025 1.8064 0.0995 0.0229 6.6487 4.9286 3.2227 17.3608 8.0747 3.5207 3.8108 5.9994 29.2498 1.5336 4.4542 3.5217 6.5824 5.3776 1.2948 5.4770 4.6780 28.5343 2.1147 23.8936 18.0305 23.4259 11.6476 17.6228 6.9037 15.4401 41.4501 253.0289 82.5101 95.7900 87.2059 218.4756 155.4952 64.8212 67.4242 88.3169 146.7599 79.3090 101.0386 49.0562 106.5394 51.6636 78.9219 153.9835
0.7500 0.7500 0.7301 0.7462 0.7475 0.7127 0.3111 0.1386 0.7407 0.7500 0.4121 0.7370 0.3825 0.6958 0.5051 0.7495 0.5868 0.4090 0.0855 0.6300 0.3571 0.5324 0.1337 0.3288 0.6751 0.7454 0.6100 0.7219 0.7371 0.7500 0.7497 0.4844 0.3900 0.6986 0.4988 0.7357 0.6872 0.6651 0.1803 0.6903 0.6450 0.5905 0.3694 0.6969 0.6479 0.2862 0.5033 0.6682 0.6882 0.7278 0.6526 0.4615 0.7246 0.7498 0.7499 0.7113 0.7499 0.7443 0.5236 0.5886 0.2251 0.2980 0.2891 0.2599 0.0673 0.0319 0.3119 0.7053 0.4977 0.3051 0.0980 0.6980 0.7498 0.7092 0.7353 0.7409 0.6481 0.1803
0.8571 0.8571 0.8440 0.8547 0.8555 0.8323 0.4746 0.2434 0.8511 0.8571 0.5836 0.8486 0.5534 0.8206 0.6712 0.8568 0.7396 0.5805 0.1575 0.7730 0.5263 0.6949 0.2359 0.4948 0.8060 0.8541 0.7578 0.8385 0.8487 0.8571 0.8569 0.6527 0.5612 0.8225 0.6656 0.8477 0.8146 0.7989 0.3056 0.8168 0.7842 0.7426 0.5395 0.8214 0.7863 0.4451 0.6696 0.8011 0.8153 0.8424 0.7898 0.6315 0.8403 0.8570 0.8571 0.8313 0.8571 0.8534 0.6873 0.7410 0.3675 0.4592 0.4485 0.4125 0.1261 0.0618 0.4755 0.8272 0.6646 0.4676 0.1785 0.8222 0.8570 0.8298 0.8474 0.8512 0.7865 0.3054
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
1391.79372 2497.40622 3136.95403
1.00000 0.00281 -0.00122 -0.00281 0.99998 -0.00647 0.00120 0.00647 0.99998
1
0.06223 0.03468 0.02761
1.29670 0.72265 0.57532
107.02 133.12 170.43 267.82 309.82 389.61 392.34 419.58 493.75 532.80 603.21 652.59 716.01 787.47 832.64 877.71 913.62 1055.86 1115.29 1199.14 1271.44 1328.61 1389.07 1394.91 1439.12 1490.69 1508.22 1540.20 1608.24 1622.14 1665.66 1675.29 1676.65 1687.01 1712.10 1744.84 1798.49 1869.34 1878.84 1919.22 1933.89 1992.17 2018.74 2028.60 2082.50 2139.43 2154.06 2176.81 2215.12 2241.39 2251.58 2254.72 2340.28 2340.92 2341.84 2355.62 2360.17 2364.89 2372.56 2710.50 3667.69 4581.20 4597.65 4605.72 4618.09 4632.53 4643.43 4652.97 4655.29 4673.47 4692.56 4711.94 4712.38 4712.73 4723.11 4784.83 4822.35
0.264989
0.275528
0.276472
0.228846
-463.378864
-463.368325
-463.367381
-463.415006
1.597350D-04
MUNgauss
RevisionA2.1
retrievium
06-Apr-2022
GDB_13 Smiles: CC#CC12C=CCCC1CC2C
RHF
6-31G(d)
(6D,10F)
C1
160.125201
|X|Y|Z|
35.925789 25.741903 17.038045
25.070071
8
|36.858105|
|12.966387|36.858105|
|7.165605|16.017117|36.858105|
|4.612097|7.158180|12.941843|36.858105|
|3.925267|5.477854|7.795453|12.595273|36.858105|
|3.230603|4.180308|5.371398|7.584992|14.426973|36.858105|
|2.916500|3.673459|4.583691|6.274422|7.609124|12.642970|36.858105|
|3.287399|4.240533|5.391087|7.289881|6.620141|7.559586|12.447056|36.858105|
|3.789111|5.235463|7.383360|12.252629|7.501853|6.648251|7.499653|12.515929|36.858105|
|3.179773|4.168777|5.522439|8.766084|6.315497|5.636026|5.983973|7.135087|12.330368|36.858105|
|3.762062|5.190597|7.312146|12.110615|7.493208|5.518267|4.907839|5.403247|8.756752|12.313995|36.858105|
|3.946331|5.181311|6.430324|7.252469|4.937064|3.891374|3.611324|4.108832|6.089740|7.387566|12.507701|36.858105|
|17.566613|9.010820|5.934973|4.112643|3.408987|2.869244|2.672228|3.068101|3.572545|3.054401|3.543110|3.912714|0.500000|
|17.566836|9.016863|5.941441|4.121183|3.682930|3.148093|2.878279|3.227127|3.529817|2.909486|3.300888|3.334880|0.301291|0.500000|
|17.566456|9.016368|5.938903|4.115420|3.672684|3.018060|2.667881|2.901652|3.318188|2.907260|3.507133|3.700949|0.301359|0.301407|0.500000|
|3.973841|5.359490|6.996896|8.649564|17.676598|9.167439|5.481251|4.827222|5.422327|4.973467|6.367835|4.602261|0.094048|0.102576|0.107968|0.500000|
|2.897628|3.582596|4.334313|5.480703|9.212609|17.672628|8.612371|5.467952|4.833376|4.388698|4.401573|3.294297|0.071446|0.079381|0.076913|0.222856|0.500000|
|2.573918|3.175568|3.894619|5.312218|6.142612|8.951284|17.495863|8.792694|6.440326|6.157185|4.735196|3.494911|0.066559|0.069837|0.066299|0.131722|0.200428|0.500000|
|2.703380|3.281737|3.895386|4.818168|5.795027|8.932876|17.528788|8.837050|5.510874|4.492227|3.857673|3.019584|0.068823|0.075864|0.068913|0.127353|0.215583|0.305303|0.500000|
|2.870301|3.541113|4.274383|5.390139|4.878588|5.531300|8.814236|17.523664|8.844747|6.352995|4.558956|3.679092|0.076296|0.078576|0.070841|0.106223|0.122129|0.219762|0.205576|0.500000|
|3.597497|4.589061|5.585924|6.516715|6.003282|6.572809|8.880930|17.521766|8.959048|5.366440|4.594926|3.722253|0.092268|0.101198|0.086285|0.127455|0.139963|0.174492|0.222503|0.303140|0.500000|
|4.042016|5.481238|7.179692|8.770005|5.559709|4.929584|5.494125|8.892063|17.581021|8.788193|7.093041|6.099177|0.109867|0.103931|0.095483|0.122616|0.107095|0.134994|0.124248|0.212293|0.219818|0.500000|
|2.795919|3.556650|4.554237|6.921058|6.206554|6.157934|6.730602|6.776311|8.625035|17.584573|8.650908|5.528122|0.073895|0.072339|0.072245|0.136569|0.135510|0.218961|0.136585|0.172450|0.138118|0.173492|0.500000|
|2.916598|3.669615|4.566393|6.165018|4.661531|4.298084|4.703009|5.712346|8.478652|17.563394|8.474408|7.029254|0.080040|0.074155|0.074142|0.108500|0.098139|0.137528|0.104669|0.157444|0.126081|0.217266|0.300989|0.500000|
|3.370693|4.438872|5.839588|8.534067|7.311047|5.454439|4.553504|4.536380|6.238998|8.538205|17.564865|8.894215|0.087216|0.082970|0.090499|0.191421|0.127181|0.126120|0.101162|0.108208|0.108605|0.142277|0.217427|0.179386|0.500000|
|4.201545|5.460080|6.509398|6.700168|4.445658|3.625840|3.515767|4.240950|6.373866|6.851283|8.758161|17.552161|0.120513|0.098439|0.105159|0.112277|0.084902|0.093165|0.082745|0.107427|0.109031|0.202629|0.138803|0.195799|0.173050|0.500000|
|4.397215|5.673760|6.578467|6.417859|4.697706|3.627018|3.244827|3.580640|4.940042|5.424866|8.792402|17.565359|0.120134|0.099663|0.118819|0.129933|0.087468|0.086020|0.077056|0.088354|0.093360|0.137298|0.122802|0.140169|0.212444|0.302154|0.500000|
|3.253199|4.007237|4.715417|5.373848|4.090714|3.404640|3.229325|3.578467|4.953183|6.552822|8.858063|17.532522|0.090823|0.078169|0.086389|0.107470|0.082131|0.089803|0.075943|0.092339|0.089155|0.136976|0.145716|0.192980|0.214092|0.301434|0.300950|0.500000|
463.421475
-2456.366816
908.855262
-68.097370
-1152.187448
688.543596
-463.643852
2.000480
3D2CC00000000020
41838B3238000000
411C6D6051745D17
40D08D4000000000
4014000000000000
4133A5E0FFFFFFFF