Version2.5
2022-06-13T13:49:16Z
10.1021/ja902302h
Gaussian16
RevisionB.01
RPOIRIER
03-Jun-2022
#N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2)
GDB_13 Smiles: CC1C(CC2C=CCNC12)C#C
RHF
6-31G(d)
(6D,7F)
CC1C(CC2C=CCNC12)C#C
C1[X(C11H15N)]
75
C1
210
CC1C(CC2C=CCNC12)C#C
C#CC1CC2C(C1C)NCC=C2
CC1C(CC2C=CCNC12)C#C
InChIKey=QYWRAHNQYAMBMA-UHFFFAOYSA-N
InChI=1S/C11H15N/c1-3-9-7-10-5-4-6-12-11(10)8(9)2/h1,4-5,8-12H,6-7H2,2H3
InChI=1/C11H15N/c1-3-9-7-10-5-4-6-12-11(10)8(9)2/h1,4-5,8-12H,6-7H2,2H3
CC1C(CC2C=CCNC12)C#C
C01[X(C11H15N1)]
75
C1
210
CC1C(CC2C=CCNC12)C#C
CC[C@@H]1C[C@@H]2[C@@H]([C@H]1C)NCCC2
CC[C@@H]1C[C@H]2CCCN[C@@H]2[C@H]1C
InChIKey=KQGSMEUGPRHODH-LNFKQOIKSA-N
InChI=1S/C11H21N/c1-3-9-7-10-5-4-6-12-11(10)8(9)2/h8-12H,3-7H2,1-2H3/t8-,9+,10+,11+/m0/s1
InChI=1/C11H21N/c1-3-9-7-10-5-4-6-12-11(10)8(9)2/h8-12H,3-7H2,1-2H3/t8-,9+,10+,11+/m0/s1
4.793354980024D+02
-2.511466605255D+03
696.9838062637
-479.6385928
1-A
2218.6134
44
166
210
|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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|
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14.34355
0.7615 -0.8706 0.2617
1.1858
|XX|YY|ZZ|XY|XZ|YZ|
-70.3189 -76.5245 -70.9937 -0.9222 -1.1261 -0.0179
|XX|YY|ZZ|XY|XZ|YZ|
2.2935 -3.9121 1.6187 -0.9222 -1.1261 -0.0179
|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ|
5.8427 -8.6725 4.0499 -0.6210 -5.5846 17.5299 -0.9857 4.5932 -0.7566 4.8635
|XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY|
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0
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161.12045
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
|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|
36.9157 118.4696 149.3514 185.1510 229.0768 241.8397 266.0909 317.8876 397.1312 417.7664 440.7126 499.6326 544.2082 551.5821 598.2848 618.0744 673.9338 763.2139 787.3490 797.7756 841.7436 872.0727 905.6344 951.4073 961.4272 1014.8555 1035.2105 1068.1812 1093.7872 1120.1172 1122.1294 1146.7733 1182.4098 1201.5996 1214.9819 1235.2854 1257.8295 1275.5611 1303.9147 1324.4900 1352.0469 1372.0311 1408.3038 1426.4247 1448.9814 1477.7397 1490.7215 1508.2113 1521.2617 1533.8554 1551.1611 1562.3925 1568.0545 1637.8324 1640.1092 1644.2742 1647.7602 1655.1949 1868.2259 2405.9483 3142.9484 3174.4915 3193.2767 3198.7861 3202.8299 3215.6482 3233.6420 3236.5478 3258.9313 3279.9844 3284.9722 3325.3047 3350.7971 3663.5692 3733.2273
3.7255 3.2586 3.2451 2.5093 1.9464 2.2085 1.5076 2.2255 2.9252 3.8790 3.8975 2.9564 3.3164 4.0128 3.0551 3.5118 4.1412 1.3870 1.2935 1.3302 2.1735 2.5047 2.5895 1.8218 2.0648 1.9733 2.2647 1.8452 2.4272 1.4682 2.0933 1.9800 2.1823 2.2612 2.0550 2.1193 2.4999 1.5786 1.3469 1.3971 1.3094 1.2659 1.3179 1.3418 1.2734 1.3010 1.3548 1.4498 1.4943 1.4806 1.5483 1.4914 1.4234 1.0877 1.0700 1.0608 1.1373 1.1960 6.6344 5.7418 1.0828 1.0836 1.0684 1.0416 1.0842 1.0769 1.0751 1.0975 1.1014 1.1020 1.1013 1.0857 1.0989 1.1688 1.0748
0.0030 0.0269 0.0426 0.0507 0.0602 0.0761 0.0629 0.1325 0.2718 0.3989 0.4460 0.4348 0.5787 0.7193 0.6443 0.7904 1.1082 0.4760 0.4724 0.4988 0.9073 1.1223 1.2513 0.9716 1.1245 1.1974 1.4299 1.2405 1.7109 1.0854 1.5530 1.5342 1.7976 1.9236 1.7873 1.9054 2.3303 1.5133 1.3493 1.4440 1.4103 1.4040 1.5400 1.6086 1.5752 1.6739 1.7739 1.9431 2.0374 2.0523 2.1949 2.1450 2.0620 1.7191 1.6958 1.6897 1.8194 1.9306 13.6430 19.5827 6.3022 6.4336 6.4187 6.2797 6.5530 6.5606 6.6232 6.7735 6.8917 6.9853 7.0018 7.0736 7.2696 9.2427 8.8256
0.1381 0.0200 0.6581 1.1494 0.9316 1.3603 0.3449 3.5090 4.5155 1.0761 1.1845 2.5798 4.6296 1.8928 3.0061 6.0845 1.8420 25.9823 50.3551 46.5408 27.7191 7.6911 33.0828 13.3411 26.5140 11.0784 20.1853 5.7357 1.1707 0.8404 3.4135 1.5342 6.1066 1.3793 8.2779 11.3723 20.8285 10.9368 1.7245 9.3428 1.1145 5.2626 0.7925 2.2133 10.2330 2.7522 3.8407 6.2198 2.8345 3.6362 6.5853 1.3291 4.7146 1.2160 1.3530 5.8509 11.2513 20.2655 1.1299 4.1400 16.6015 9.8316 62.3805 28.4200 35.9583 19.5707 48.8215 47.7675 54.7710 32.0000 34.9341 13.0179 53.0177 63.2410 0.3722
1.5561 2.8097 2.5637 2.1747 0.1773 6.6690 2.2111 2.8873 2.2036 4.3330 8.2823 4.7472 2.2683 5.7644 5.9795 2.7988 5.5826 9.2620 3.0371 3.4146 1.4160 2.1856 13.6908 3.0359 6.1351 7.2993 2.9926 0.3848 5.9690 4.5838 1.8191 1.9933 2.2718 2.4336 1.0048 9.4324 3.4298 9.6625 3.7912 15.4959 4.6273 5.4461 4.1804 1.1317 2.6003 5.5030 4.2970 8.5082 8.9788 11.8363 2.5613 2.9152 1.1802 24.4376 11.2133 19.3022 4.9875 5.6870 34.2533 160.7734 67.7404 22.9353 133.7064 118.6885 33.5953 23.8233 119.6973 128.2929 59.5871 62.2856 68.8609 86.8964 188.6705 33.8263 49.4707
0.7405 0.7472 0.7492 0.6959 0.7499 0.6997 0.6796 0.7422 0.6697 0.5766 0.3540 0.2239 0.7399 0.6687 0.1621 0.6506 0.5309 0.5974 0.6898 0.7498 0.1476 0.1885 0.1200 0.5045 0.2393 0.7497 0.6319 0.3045 0.3537 0.4749 0.6893 0.7275 0.4211 0.5408 0.3647 0.7150 0.7420 0.7192 0.3451 0.4992 0.7149 0.3551 0.7360 0.6838 0.7169 0.6399 0.5774 0.7286 0.6966 0.6126 0.7415 0.7077 0.7483 0.6328 0.6929 0.7438 0.7308 0.6332 0.2240 0.2917 0.2787 0.4849 0.2068 0.0189 0.5956 0.7197 0.0692 0.5490 0.6605 0.7114 0.5880 0.7053 0.1704 0.2438 0.2916
0.8509 0.8553 0.8566 0.8207 0.8571 0.8233 0.8092 0.8520 0.8022 0.7314 0.5229 0.3659 0.8505 0.8014 0.2790 0.7883 0.6936 0.7479 0.8164 0.8570 0.2572 0.3172 0.2143 0.6707 0.3861 0.8570 0.7744 0.4668 0.5226 0.6439 0.8161 0.8422 0.5926 0.7020 0.5345 0.8338 0.8519 0.8367 0.5131 0.6660 0.8337 0.5241 0.8479 0.8122 0.8351 0.7804 0.7321 0.8430 0.8212 0.7598 0.8516 0.8288 0.8560 0.7751 0.8186 0.8531 0.8445 0.7754 0.3661 0.4517 0.4359 0.6531 0.3428 0.0371 0.7466 0.8370 0.1295 0.7088 0.7955 0.8314 0.7405 0.8272 0.2912 0.3921 0.4516
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
6 6 6 6 6 6 6 6 7 6 6 6 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 14.00307 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
997.48540 2753.11580 3445.06955
0.99996 -0.00882 0.00099 0.00883 0.99995 -0.00471 -0.00095 0.00472 0.99999
1
0.08683 0.03146 0.02514
1.80929 0.65553 0.52386
53.11 170.45 214.88 266.39 329.59 347.95 382.85 457.37 571.38 601.07 634.09 718.86 782.99 793.60 860.80 889.27 969.64 1098.09 1132.82 1147.82 1211.08 1254.72 1303.01 1368.86 1383.28 1460.15 1489.44 1536.87 1573.72 1611.60 1614.49 1649.95 1701.22 1728.83 1748.09 1777.30 1809.74 1835.25 1876.04 1905.65 1945.29 1974.05 2026.24 2052.31 2084.76 2126.14 2144.82 2169.98 2188.76 2206.88 2231.77 2247.93 2256.08 2356.48 2359.75 2365.74 2370.76 2381.46 2687.96 3461.62 4522.00 4567.39 4594.41 4602.34 4608.16 4626.60 4652.49 4656.67 4688.88 4719.17 4726.34 4784.37 4821.05 5271.06 5371.28
0.255108
0.265431
0.266375
0.218929
-479.383485
-479.373162
-479.372218
-479.419664
1.591347D-04
MUNgauss
RevisionA2.1
retrievium
13-Jun-2022
GDB_13 Smiles: CC1C(CC2C=CCNC12)C#C
RHF
6-31G(d)
(6D,10F)
C1
161.120450
|X|Y|Z|
38.704754 23.661564 12.676109
22.642858
9
|36.858105|
|12.505454|36.858105|
|7.355477|12.179647|36.858105|
|5.001386|7.587602|12.140544|36.858105|
|5.017267|7.976384|7.818424|12.453430|36.858105|
|3.799733|5.079352|4.962450|7.227896|12.658232|36.858105|
|3.625326|4.509761|4.053184|5.083242|7.782013|14.402842|36.858105|
|4.218144|5.005112|4.014499|4.461494|6.536474|7.599215|12.551664|36.858105|
|5.900931|7.478786|5.062230|5.124154|7.676734|6.602698|7.577910|13.033565|53.358707|
|7.396043|12.491317|7.942013|8.015421|12.499825|7.695237|6.960025|7.995407|17.926657|36.858105|
|5.640433|7.548928|12.950551|7.498756|5.494554|3.875466|3.238444|3.197678|5.329258|5.222571|36.858105|
|4.447816|5.350355|7.164470|5.316637|4.251437|3.223820|2.754161|2.718894|4.415993|4.012244|16.035565|36.858105|
|17.546488|8.798463|6.653502|4.409112|4.198201|3.242535|3.055753|3.434280|6.167591|5.431017|5.967823|4.928140|0.500000|
|17.570001|8.831487|5.404685|4.160179|4.497483|3.590005|3.592925|4.439293|8.705488|6.696133|4.438124|3.707560|0.300875|0.500000|
|17.527760|8.795977|6.709880|4.848360|4.670109|3.705507|3.565295|4.084300|7.195777|6.706361|4.955478|3.941827|0.301124|0.301542|0.500000|
|8.919152|17.518675|8.787507|6.307073|7.072575|4.667697|4.178992|4.636544|9.419851|8.935122|7.430211|5.687733|0.213659|0.213541|0.173582|0.500000|
|7.283472|8.786130|17.554751|8.753454|5.943293|4.290010|3.645078|3.642641|5.998303|6.480645|9.205684|6.036507|0.187524|0.144595|0.214077|0.176429|0.500000|
|4.067114|5.709794|8.599713|17.602376|8.671441|6.110517|4.352794|3.746485|5.662292|5.711357|7.366372|5.669499|0.104867|0.096612|0.108250|0.146886|0.184750|0.500000|
|4.536809|6.048892|8.710933|17.549018|8.801710|6.806476|4.974639|4.270963|6.258188|6.799985|5.776726|4.374186|0.110749|0.105889|0.131231|0.136353|0.231354|0.302546|0.500000|
|4.637979|7.290451|6.847807|8.952182|17.447051|8.979578|6.391853|5.691497|9.437165|8.943224|5.598067|4.513138|0.112331|0.118595|0.114245|0.215637|0.140796|0.220046|0.174864|0.500000|
|3.220029|4.142198|4.342892|6.470107|8.494173|17.673890|9.121843|5.462325|6.545920|5.511358|3.569258|3.046441|0.078771|0.083980|0.088215|0.107698|0.106818|0.169796|0.178484|0.194300|0.500000|
|3.031884|3.597688|3.335428|4.100728|5.537332|9.136902|17.666742|8.603816|7.468244|5.016943|2.762931|2.405428|0.072665|0.084086|0.083930|0.093959|0.085500|0.102008|0.115040|0.134517|0.219258|0.500000|
|3.621206|4.146199|3.372745|3.667425|5.088512|5.861044|8.886121|17.548101|12.477070|5.789885|2.819171|2.461755|0.084598|0.108688|0.095918|0.112515|0.085224|0.089268|0.096698|0.134384|0.127814|0.210897|0.500000|
|4.110554|4.523608|3.711224|4.017607|5.300205|6.030663|8.933533|17.507012|12.458578|6.735326|2.946901|2.514726|0.092619|0.120978|0.116166|0.112346|0.097811|0.093528|0.112133|0.125357|0.129986|0.205743|0.304953|0.500000|
|5.286209|6.858911|4.740544|4.769332|7.129652|6.021826|6.563424|9.395387|25.855161|9.464687|3.905180|3.311868|0.119382|0.160413|0.125704|0.205364|0.111195|0.112770|0.114454|0.209994|0.126581|0.138192|0.236063|0.183692|0.500000|
|6.952931|8.943950|7.087045|7.320928|8.963988|7.031555|6.687914|7.473856|12.695098|17.479769|4.625950|3.602183|0.141530|0.171713|0.206273|0.175297|0.186588|0.144293|0.204599|0.175318|0.146774|0.139763|0.147268|0.205304|0.183554|0.500000|
|3.673793|4.190811|5.126925|4.167962|3.500314|2.782881|2.419464|2.389373|3.803961|3.309420|8.486622|18.027394|0.114009|0.088354|0.091621|0.125692|0.126934|0.125579|0.099060|0.104301|0.074156|0.059687|0.061139|0.061666|0.080024|0.083529|0.500000|
479.335472
-2511.466579
924.699118
-69.190463
-1176.622453
696.983856
-479.638596
2.000632
4038000000000001
419180F3F0000000
412975BFE8BA2E8C
40E63B1FFFFFFFFE
3FEFFFFFFFFFFFFE
4160E251E0000001