Version2.5
2022-07-28T12:47:03Z
10.1021/ja902302h
Gaussian16
RevisionB.01
RPOIRIER
21-Jul-2022
#N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2)
GDB_13 Smiles: CC1(C)CCC2C3CC2CN1C3
RHF
6-31G(d)
(6D,7F)
CC1(C)CCC2C3CC2CN1C3
C1[X(C11H19N)]
87
C1
218
CC1(C)CCC2C3CC2CN1C3
CC1(C)CCC2C3CN1CC2C3
CC1(C)CCC2C3CC2CN1C3
InChIKey=VZYYREPXSOFPSB-UHFFFAOYSA-N
InChI=1S/C11H19N/c1-11(2)4-3-10-8-5-9(10)7-12(11)6-8/h8-10H,3-7H2,1-2H3
InChI=1/C11H19N/c1-11(2)4-3-10-8-5-9(10)7-12(11)6-8/h8-10H,3-7H2,1-2H3
CC1(C)CCC2C3CC2CN1C3
C01[X(C11H19N1)]
87
C1
218
CC1(C)CCC2C3CC2CN1C3
CC1(C)CC[C@H]2[C@H]3C[N@@]1C[C@@H]2C3
CC1(C)CCC2[C@@H]3C[C@H]2CN1C3
InChIKey=VZYYREPXSOFPSB-MYJAWHEDSA-N
InChI=1S/C11H19N/c1-11(2)4-3-10-8-5-9(10)7-12(11)6-8/h8-10H,3-7H2,1-2H3/t8-,9+,10+
InChI=1/C11H19N/c1-11(2)4-3-10-8-5-9(10)7-12(11)6-8/h8-10H,3-7H2,1-2H3/t8-,9+,10+
4.817991263281D+02
-2.740752566771D+03
808.9892740632
-482.007427
1-A
1799.8969
46
172
218
|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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|A|A|A|A|
0.21382 0.25316 0.26045 0.26978 0.27259 0.27692 0.28813 0.29450 0.31174 0.31645 0.32421 0.33168 0.33535 0.34741 0.35266 0.35829 0.36838 0.37180 0.38514 0.39217 0.39829 0.40864 0.41577 0.42301 0.43866 0.44989 0.45865 0.47035 0.48346 0.49493 0.52713 0.54027 0.56262 0.69362 0.70737 0.71771 0.73753 0.74651 0.76251 0.79944 0.82608 0.84087 0.86231 0.86482 0.88024 0.88923 0.91403 0.92833 0.93960 0.95145 0.96605 0.97565 0.98346 1.00265 1.01110 1.02107 1.02570 1.04519 1.07423 1.08759 1.10858 1.12982 1.13594 1.14445 1.15264 1.16652 1.17705 1.17989 1.19169 1.20061 1.20615 1.21013 1.21744 1.22309 1.23597 1.23656 1.24489 1.25332 1.26774 1.27453 1.28122 1.29912 1.30248 1.32483 1.34891 1.39283 1.39730 1.46282 1.51257 1.54456 1.59055 1.62035 1.67838 1.69868 1.73050 1.77125 1.79356 1.85484 1.87992 1.90113 1.92664 1.98444 2.00344 2.00982 2.03470 2.05757 2.08104 2.09443 2.12017 2.15358 2.16689 2.19141 2.21694 2.22670 2.26694 2.27870 2.29240 2.31079 2.33233 2.35770 2.37575 2.39736 2.41387 2.43166 2.44325 2.46648 2.47108 2.51752 2.54000 2.56157 2.58892 2.59952 2.60898 2.62810 2.63894 2.66501 2.67079 2.70882 2.71701 2.75708 2.76838 2.79627 2.83046 2.84903 2.85496 2.86950 2.90070 2.92939 2.97884 3.00834 3.02406 3.07386 3.09710 3.12296 3.14809 3.19351 3.21339 3.24664 3.27628 3.31034 4.52075 4.66310 4.70755 4.72922 4.75620 4.76914 4.92325 4.95840 5.07190 5.08973 5.22706 5.27008
14.59961
0.2266 0.9191 -0.1064
0.9526
|XX|YY|ZZ|XY|XZ|YZ|
-76.2042 -78.1515 -74.8112 -1.0038 -0.1199 0.5717
|XX|YY|ZZ|XY|XZ|YZ|
0.1848 -1.7625 1.5778 -1.0038 -0.1199 0.5717
|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ|
-2.2893 0.4776 0.4857 2.8379 2.6413 0.6024 0.7390 -1.3150 -0.3151 -0.0582
|XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY|
-1411.6993 -585.0100 -494.7781 1.7653 -3.8662 -4.2715 -2.0679 0.0024 2.2146 -329.1945 -325.3955 -179.3779 -3.8762 -1.2880 2.9102
0
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165.15175
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 79 80 81 82 83 84 85 86 87
|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|
142.7453 215.6120 244.4607 260.6610 319.4313 339.4626 354.6303 374.3227 420.0841 428.4821 451.0741 501.2912 511.4070 534.7970 601.3732 655.8813 684.6699 724.5938 803.9407 873.3961 888.3832 917.8762 931.9106 960.9943 1018.1639 1023.3301 1032.1345 1038.0026 1045.5643 1067.9434 1070.9949 1101.9714 1116.1604 1155.4751 1176.1212 1189.3642 1211.4608 1230.2472 1254.0805 1259.7098 1294.9086 1332.1933 1336.9594 1358.9425 1391.9017 1395.7366 1402.2209 1417.9651 1429.9369 1464.3877 1473.9567 1502.8549 1508.2945 1518.3556 1524.5320 1543.9326 1557.9852 1563.4442 1576.5466 1631.8731 1638.6591 1640.0330 1647.4048 1652.3696 1657.0460 1662.1345 1675.3263 1683.9923 3184.2706 3186.7151 3194.1247 3197.9017 3205.4986 3208.7712 3214.0202 3218.5730 3221.5951 3231.4365 3231.9408 3242.1721 3263.8550 3267.2366 3279.0302 3284.6269 3288.7296 3322.7607 3342.5331
2.7625 2.3207 2.1017 1.1243 2.2241 1.5609 2.4423 1.9401 2.2415 2.9951 1.7962 2.7144 2.3384 2.0734 3.0819 4.2372 2.8947 3.3675 2.2100 2.9409 2.5377 2.4443 2.4208 2.1363 1.8989 1.6925 1.7319 1.7602 1.8686 2.2446 1.6173 1.3830 2.6086 1.6248 1.7079 1.4942 1.4133 1.5178 1.4677 1.9772 1.7577 1.7475 2.0200 1.8763 1.4400 1.3732 1.5447 1.6258 1.9298 1.5935 1.4951 1.5931 1.3730 1.4879 1.4725 1.4378 1.3272 1.4254 1.2293 1.0674 1.0664 1.0612 1.0930 1.0854 1.0963 1.0771 1.0768 1.0794 1.0640 1.0773 1.0763 1.0686 1.0840 1.0457 1.0634 1.0665 1.0630 1.0999 1.0888 1.0890 1.1065 1.1001 1.1017 1.1027 1.1027 1.0889 1.0873
0.0332 0.0636 0.0740 0.0450 0.1337 0.1060 0.1810 0.1602 0.2331 0.3240 0.2153 0.4019 0.3603 0.3494 0.6567 1.0739 0.7995 1.0417 0.8416 1.3218 1.1800 1.2133 1.2387 1.1624 1.1598 1.0443 1.0870 1.1174 1.2036 1.5083 1.0930 0.9895 1.9147 1.2781 1.3920 1.2454 1.2221 1.3535 1.3600 1.8486 1.7365 1.8272 2.1273 2.0415 1.6437 1.5761 1.7895 1.9259 2.3248 2.0133 1.9138 2.1200 1.8403 2.0211 2.0164 2.0194 1.8981 2.0528 1.8003 1.6747 1.6872 1.6817 1.7477 1.7460 1.7736 1.7533 1.7807 1.8036 6.3564 6.4455 6.4695 6.4385 6.5625 6.3438 6.4721 6.5094 6.4999 6.7672 6.7009 6.7442 6.9447 6.9193 6.9793 7.0093 7.0266 7.0833 7.1573
0.1914 0.0242 0.0489 0.1072 0.1198 0.2798 0.4078 0.8425 1.2041 2.0986 0.2631 0.3660 0.3233 0.6335 1.1032 4.8421 2.1399 1.6421 7.6458 4.0010 0.0809 4.3279 0.7373 2.8115 1.1680 5.8940 1.0200 9.4172 12.0773 2.3228 2.4708 2.3266 10.8756 1.5222 17.9104 14.6917 0.6664 0.5053 3.0096 1.2667 24.3981 14.0494 9.3730 7.2011 5.5372 1.4226 4.9954 10.6634 10.8604 2.9675 0.3584 6.8988 0.7592 1.0703 1.2382 3.0751 8.9221 15.2123 14.3929 0.4584 2.3513 1.0231 2.5709 0.8174 1.1988 7.7539 4.3484 0.3737 16.7977 46.9569 74.6804 9.9797 5.9587 46.4786 57.5616 52.2448 50.6541 30.0863 143.6196 75.4912 75.3901 16.8086 73.6535 15.5703 48.8070 56.3413 32.5260
0.1127 0.0967 0.1240 0.0256 0.3911 0.8623 1.0233 1.0529 0.3117 1.2810 0.0725 1.7698 0.4124 1.8220 1.7030 9.8538 5.4379 6.1428 4.3578 4.5366 2.4122 11.4476 13.7874 2.0814 3.0680 3.4361 5.4193 3.1418 3.8630 2.8786 1.6454 2.9954 7.0589 1.0987 12.0021 9.9913 3.1130 1.8033 8.8176 6.3390 3.0525 3.6640 6.4225 7.6622 5.4524 4.5739 1.9254 5.9483 2.4616 3.1405 0.4218 2.1076 2.8982 2.8995 0.5047 1.1485 1.2860 1.2607 2.4974 9.2517 2.3400 28.2591 10.7792 10.4778 24.8338 1.2461 4.6430 7.3296 41.4931 47.8370 53.7357 60.5303 33.0196 27.5287 94.4968 72.2016 239.4423 33.7520 90.7178 254.3920 110.0424 18.3018 109.5652 25.8899 65.5056 66.1267 63.4093
0.7345 0.2867 0.6311 0.7167 0.7338 0.2861 0.5924 0.2210 0.6120 0.6830 0.7053 0.5804 0.7424 0.3351 0.2743 0.1105 0.0346 0.0566 0.1803 0.1258 0.7267 0.1231 0.6595 0.6283 0.4682 0.7496 0.3782 0.6343 0.7416 0.7457 0.7500 0.7414 0.6357 0.6723 0.7337 0.7499 0.5755 0.6434 0.7006 0.5480 0.7479 0.7495 0.6724 0.7488 0.7497 0.7322 0.7455 0.5372 0.7032 0.7129 0.7427 0.6758 0.7398 0.7434 0.7412 0.6001 0.7020 0.6740 0.6231 0.7297 0.7128 0.7488 0.7127 0.7070 0.7356 0.7499 0.6817 0.5879 0.3835 0.4991 0.4288 0.3475 0.7302 0.2357 0.5534 0.2001 0.1335 0.7497 0.4658 0.0251 0.5714 0.6774 0.7277 0.6483 0.7205 0.3134 0.2643
0.8469 0.4456 0.7738 0.8350 0.8464 0.4450 0.7440 0.3620 0.7593 0.8117 0.8272 0.7345 0.8521 0.5020 0.4305 0.1990 0.0668 0.1071 0.3056 0.2234 0.8417 0.2192 0.7948 0.7717 0.6378 0.8569 0.5489 0.7763 0.8516 0.8543 0.8571 0.8515 0.7773 0.8041 0.8464 0.8571 0.7306 0.7830 0.8240 0.7080 0.8558 0.8568 0.8041 0.8564 0.8570 0.8454 0.8542 0.6989 0.8257 0.8324 0.8524 0.8065 0.8505 0.8528 0.8514 0.7501 0.8249 0.8053 0.7678 0.8437 0.8323 0.8564 0.8323 0.8284 0.8477 0.8571 0.8107 0.7404 0.5544 0.6659 0.6002 0.5157 0.8441 0.3815 0.7125 0.3335 0.2356 0.8569 0.6356 0.0491 0.7272 0.8077 0.8424 0.7866 0.8375 0.4773 0.4181
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 29 30 31
6 6 6 6 6 6 6 6 6 6 7 6 1 1 1 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 14.00307 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 1.00783 1.00783 1.00783
1077.28870 2093.25263 2199.42982
1.00000 -0.00267 0.00003 0.00266 0.99881 0.04873 -0.00016 -0.04873 0.99881
1
0.08040 0.04138 0.03938
1.67526 0.86217 0.82055
205.38 310.22 351.72 375.03 459.59 488.41 510.23 538.57 604.41 616.49 648.99 721.25 735.80 769.45 865.24 943.67 985.09 1042.53 1156.69 1256.62 1278.19 1320.62 1340.81 1382.66 1464.91 1472.34 1485.01 1493.45 1504.33 1536.53 1540.92 1585.49 1605.91 1662.47 1692.18 1711.23 1743.02 1770.05 1804.34 1812.44 1863.08 1916.73 1923.59 1955.22 2002.64 2008.15 2017.48 2040.14 2057.36 2106.93 2120.69 2162.27 2170.10 2184.58 2193.46 2221.37 2241.59 2249.45 2268.30 2347.90 2357.66 2359.64 2370.25 2377.39 2384.12 2391.44 2410.42 2422.89 4581.46 4584.97 4595.63 4601.07 4612.00 4616.71 4624.26 4630.81 4635.16 4649.32 4650.04 4664.76 4695.96 4700.82 4717.79 4725.85 4731.75 4780.71 4809.16
0.308013
0.317312
0.318256
0.274490
-481.699414
-481.690115
-481.689171
-481.732937
1.467919D-04
MUNgauss
RevisionA2.1
retrievium
28-Jul-2022
GDB_13 Smiles: CC1(C)CCC2C3CC2CN1C3
RHF
6-31G(d)
(6D,10F)
C1
165.151750
|X|Y|Z|
20.569743 19.142004 31.786265
23.217668
10
|36.858105|
|12.392455|36.858105|
|7.749154|12.381880|36.858105|
|7.559509|12.341394|7.568884|36.858105|
|5.884923|7.352372|4.879590|12.447086|36.858105|
|4.791426|6.060998|4.271893|7.307242|12.414495|36.858105|
|4.843144|5.583009|3.985658|5.385996|7.051334|12.294319|36.858105|
|3.740837|4.523464|3.591202|4.439684|5.296184|8.991962|12.361589|36.858105|
|4.180310|5.678259|4.435300|6.046872|6.960637|12.234240|9.091156|12.354692|36.858105|
|4.996203|7.724488|6.239712|6.638662|5.984753|7.459555|7.013728|7.637362|12.338753|36.858105|
|7.643596|12.877632|7.810576|7.599382|6.449205|7.010666|7.618193|6.276036|7.625755|13.026729|53.358707|
|6.595874|7.527933|5.051915|5.747751|6.109393|7.524390|12.375472|7.591916|7.006427|7.969390|17.730935|36.858105|
|17.561976|8.762827|6.870531|5.491330|4.598187|4.126124|4.491721|3.565689|3.797611|4.648106|9.726106|6.528708|0.500000|
|17.589622|8.638385|5.548839|6.981553|6.514720|5.167018|5.319674|3.850677|4.147950|4.548212|8.916753|6.762674|0.300948|0.500000|
|17.564753|8.856959|7.402235|6.768250|5.076107|4.001411|3.868009|3.139921|3.543172|4.137169|7.613462|4.812133|0.301744|0.303736|0.500000|
|7.038296|8.768967|17.538506|6.989879|4.510238|3.752026|3.424487|3.073655|3.733623|4.755300|7.642882|4.112486|0.166836|0.144723|0.223698|0.500000|
|5.545161|8.677742|17.587634|6.762963|4.572968|4.201044|3.815333|3.655661|4.703963|6.898282|9.601036|4.584591|0.140854|0.122281|0.146533|0.302854|0.500000|
|7.170019|8.802399|17.569696|5.501366|4.028055|3.713592|3.697634|3.357888|3.903870|5.462456|9.627816|4.884650|0.209424|0.142580|0.187225|0.300383|0.302207|0.500000|
|5.541971|8.808515|7.264433|17.533762|8.915275|6.577844|4.746649|4.329452|6.337401|7.021077|9.022751|4.879851|0.123311|0.139914|0.144274|0.186125|0.212516|0.144541|0.500000|
|7.238255|8.815163|6.734942|17.514338|8.866315|5.414290|4.276257|3.572941|4.518971|4.853969|7.567165|4.554746|0.143770|0.188099|0.211205|0.203046|0.161198|0.140022|0.305703|0.500000|
|4.576537|5.451458|4.117074|8.964000|17.521047|8.888874|5.377877|4.500363|5.828577|4.842240|6.568004|4.572355|0.103052|0.137960|0.117514|0.110361|0.110971|0.095251|0.221232|0.216991|0.500000|
|6.323421|6.536501|4.382550|8.801685|17.504351|8.901117|6.719984|4.682535|5.371091|4.839955|7.726505|5.995946|0.135535|0.223729|0.150505|0.115302|0.109585|0.104742|0.174152|0.215784|0.305729|0.500000|
|3.848494|4.544051|3.467094|5.517688|8.931662|17.541763|8.901265|7.859072|8.856245|5.484588|6.842197|5.519292|0.094110|0.116791|0.093023|0.087409|0.095922|0.085300|0.145124|0.124759|0.232881|0.203246|0.500000|
|4.328825|4.533312|3.372696|4.439577|5.859843|8.358467|17.545452|8.400433|6.143401|5.019278|7.587062|8.714274|0.113567|0.138689|0.098327|0.083085|0.088608|0.088620|0.108099|0.104178|0.132049|0.173258|0.211061|0.500000|
|3.178465|3.701560|3.031133|3.807079|4.680171|7.502359|8.671314|17.562413|8.657256|5.511047|6.365474|5.496143|0.083882|0.092374|0.076201|0.074234|0.085953|0.078776|0.104379|0.088167|0.117599|0.117329|0.224948|0.207191|0.500000|
|3.481181|4.132807|3.445929|3.824079|4.226929|6.119354|8.422671|17.542856|8.430569|7.090474|8.024990|7.010284|0.095804|0.097149|0.081562|0.081194|0.098151|0.092596|0.104598|0.087549|0.101313|0.106853|0.150795|0.182619|0.299062|0.500000|
|3.505903|4.634067|3.935530|5.197285|5.760777|8.320090|6.142505|8.393096|17.553245|8.694902|7.598739|5.015840|0.088838|0.095920|0.085978|0.094889|0.120601|0.096004|0.164367|0.113329|0.149814|0.124525|0.209427|0.131401|0.206555|0.182803|0.500000|
|4.726231|7.567916|7.182287|7.034313|5.611211|6.092660|5.213063|5.544183|8.770513|17.663112|12.399555|5.745840|0.119572|0.116020|0.114729|0.151443|0.258243|0.162134|0.240614|0.144641|0.133270|0.123638|0.132412|0.111837|0.123265|0.143978|0.220089|0.500000|
|4.185888|5.749772|5.208831|4.844994|4.505131|5.593508|5.917924|7.241329|8.839160|17.511015|12.419824|6.818835|0.114681|0.106264|0.098287|0.112778|0.162025|0.138029|0.141549|0.106538|0.106215|0.107441|0.125129|0.124730|0.147348|0.222733|0.199977|0.305643|0.500000|
|5.198335|5.672254|4.378863|4.415009|4.561560|5.606245|8.853567|7.143669|5.872794|6.817038|12.469865|17.502993|0.155589|0.143513|0.111705|0.099769|0.113523|0.124476|0.110139|0.101768|0.101725|0.124619|0.125303|0.200924|0.146051|0.217321|0.123864|0.139589|0.190983|0.500000|
|8.046569|7.253331|4.838161|5.492616|5.810734|6.177529|8.796213|5.526083|5.226857|5.746856|12.382821|17.688382|0.228067|0.256163|0.154164|0.113979|0.115971|0.132423|0.123533|0.128567|0.121724|0.176814|0.133962|0.220375|0.123163|0.142607|0.112132|0.128696|0.139430|0.305857|0.500000|
481.799167
-2740.752308
1038.683719
-70.727341
-1290.996763
808.989332
-482.007431
2.000432
4053FFFFFFFFFFFE
417685F63FFFFFF7
410F563537A6F4D2
41122DC000000001
4050800000000000
4187E35190000000