Version2.5
2022-06-12T16:51:05Z
10.1021/ja902302h
Gaussian16
RevisionB.01
RPOIRIER
31-May-2022
#N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2)
GDB_13 Smiles: CC1C(C)C2(C)CCN3CC3C12
RHF
6-31G(d)
(6D,7F)
CC1C(C)C2(C)CCN3CC3C12
C1[X(C11H19N)]
87
C1
218
CC1C(C)C2(C)CCN3CC3C12
CC1C(C)C2(C1C1CN1CC2)C
CC1C(C)C2(C)CCN3CC3C12
InChIKey=VPFYEMOYQMKJLM-UHFFFAOYSA-N
InChI=1S/C11H19N/c1-7-8(2)11(3)4-5-12-6-9(12)10(7)11/h7-10H,4-6H2,1-3H3
InChI=1/C11H19N/c1-7-8(2)11(3)4-5-12-6-9(12)10(7)11/h7-10H,4-6H2,1-3H3
CC1C(C)C2(C)CCN3CC3C12
C01[X(C11H19N1)]
87
C1
218
CC1C(C)C2(C)CCN3CC3C12
C[C@H]1[C@@H](C)[C@@]2([C@H]1[C@@H]1C[N@@]1CC2)C
C[C@H]1[C@@H](C)[C@@]2(C)CCN3C[C@H]3[C@@H]12
InChIKey=VPFYEMOYQMKJLM-FAFNCHIJSA-N
InChI=1S/C11H19N/c1-7-8(2)11(3)4-5-12-6-9(12)10(7)11/h7-10H,4-6H2,1-3H3/t7-,8+,9-,10+,11+,12-/m0/s1
InChI=1/C11H19N/c1-7-8(2)11(3)4-5-12-6-9(12)10(7)11/h7-10H,4-6H2,1-3H3/t7-,8+,9-,10+,11+,12-/m0/s1
4.817579132046D+02
-2.698169436919D+03
787.9408371994
-481.9718386
1-A
1875.2991
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|
0.20145 0.22865 0.24707 0.26303 0.26769 0.27455 0.28640 0.29060 0.30645 0.30696 0.31617 0.32385 0.33041 0.33457 0.34764 0.34983 0.35795 0.35992 0.38262 0.38736 0.39258 0.39925 0.40400 0.42024 0.43825 0.44003 0.46730 0.48437 0.49002 0.53169 0.54423 0.56559 0.62550 0.67670 0.69484 0.70698 0.72641 0.74653 0.75758 0.78127 0.81348 0.82294 0.83329 0.84679 0.86288 0.87768 0.88599 0.90218 0.91558 0.92998 0.93282 0.97369 0.98081 0.99737 1.00758 1.03220 1.04085 1.06275 1.06755 1.07556 1.08128 1.11376 1.11779 1.13080 1.14155 1.14501 1.16365 1.16445 1.17482 1.17643 1.18569 1.19085 1.19780 1.20638 1.21663 1.22869 1.23789 1.24348 1.24656 1.25134 1.26221 1.28136 1.30079 1.31247 1.32430 1.35973 1.38622 1.39552 1.45103 1.46347 1.54604 1.56631 1.62314 1.65709 1.67254 1.73769 1.74716 1.80214 1.86909 1.88101 1.89234 1.92179 1.96713 2.01174 2.03101 2.04263 2.06756 2.08853 2.10561 2.11928 2.15809 2.18321 2.20266 2.23554 2.24047 2.26975 2.30002 2.30562 2.30996 2.33384 2.34977 2.35907 2.38871 2.42748 2.44109 2.44541 2.47886 2.50947 2.52434 2.54052 2.55251 2.60582 2.61817 2.62380 2.64637 2.65704 2.67345 2.70044 2.72130 2.73869 2.75214 2.77667 2.79661 2.82017 2.85470 2.85582 2.88210 2.91231 2.94954 3.01336 3.05033 3.06096 3.09202 3.10234 3.14485 3.15948 3.21863 3.23667 3.34734 3.37368 4.47744 4.51446 4.63511 4.69895 4.76993 4.78971 4.81347 4.89649 4.94586 5.05371 5.14086 5.47942
14.81594
1.6751 0.3232 0.3435
1.7403
|XX|YY|ZZ|XY|XZ|YZ|
-82.3037 -75.3680 -74.7385 -1.4232 -1.1641 -0.7678
|XX|YY|ZZ|XY|XZ|YZ|
-4.8336 2.1020 2.7316 -1.4232 -1.1641 -0.7678
|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ|
20.1800 -1.3149 -4.0533 -6.6085 6.1782 2.7933 -3.5815 0.0736 2.2126 0.9043
|XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY|
-1122.7763 -974.5704 -558.5361 -11.1102 -7.9942 -3.5797 -4.4994 1.8078 -5.4982 -324.6447 -265.9392 -250.4278 -7.2579 2.9305 0.1701
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|
58.8276 165.1873 188.7159 230.1513 250.9227 254.2183 269.2937 296.3146 303.3131 327.2506 348.9589 408.5691 461.5803 471.9660 519.9066 534.7757 582.5406 673.5444 692.0469 779.9031 813.6311 829.7729 845.2962 965.0411 967.3973 1003.7603 1019.1569 1048.1052 1075.0264 1104.0203 1106.8085 1118.4473 1129.6718 1141.9994 1169.0589 1182.1983 1238.7061 1258.4313 1266.3328 1276.9562 1288.5018 1292.2363 1332.0696 1347.4701 1368.1544 1385.3888 1408.5646 1434.0265 1441.3785 1475.7805 1506.8649 1516.4719 1519.8909 1534.0003 1554.0543 1563.0120 1567.1665 1570.3929 1576.6571 1625.9554 1636.4584 1643.1397 1645.2233 1646.8516 1649.7695 1656.9034 1669.3041 1689.7690 3188.4663 3191.9415 3196.9733 3202.4716 3205.8833 3212.9400 3223.1299 3228.2491 3233.1289 3251.4392 3252.0486 3255.6269 3258.9877 3262.1788 3297.0498 3302.6749 3307.7763 3314.9824 3387.3044
2.8660 1.8782 2.0229 1.7524 2.2714 1.6757 1.9813 1.7440 1.5269 1.5988 1.7946 2.4246 3.4264 2.7104 2.8244 3.2514 3.0316 2.6118 2.6812 2.8297 2.6652 2.3752 2.8244 2.9924 2.2783 1.9768 1.9612 2.1428 1.3465 1.5978 1.8638 1.4063 1.5869 1.7916 1.5718 1.5266 1.8199 2.3241 1.4953 2.2176 1.7929 1.6826 2.0385 1.4830 1.9957 1.4555 1.4269 1.5253 1.7129 1.9621 1.3000 1.3252 1.3939 1.4100 1.4153 1.2619 1.2854 1.4084 1.4230 1.0893 1.0514 1.0534 1.0512 1.0539 1.0696 1.0568 1.1923 1.1394 1.0455 1.0787 1.0551 1.0586 1.0524 1.0681 1.0920 1.0847 1.0739 1.1025 1.1018 1.1032 1.1032 1.1028 1.0666 1.0945 1.0906 1.0866 1.1133
0.0058 0.0302 0.0424 0.0547 0.0843 0.0638 0.0847 0.0902 0.0828 0.1009 0.1288 0.2385 0.4301 0.3557 0.4498 0.5479 0.6061 0.6981 0.7566 1.0141 1.0395 0.9636 1.1890 1.6420 1.2563 1.1735 1.2002 1.3869 0.9168 1.1474 1.3452 1.0364 1.1932 1.3766 1.2657 1.2570 1.6453 2.1685 1.4128 2.1305 1.7538 1.6555 2.1312 1.5864 2.2010 1.6460 1.6680 1.8480 2.0967 2.5177 1.7392 1.7956 1.8972 1.9549 2.0139 1.8164 1.8601 2.0463 2.0842 1.6967 1.6590 1.6757 1.6765 1.6840 1.7152 1.7094 1.9575 1.9169 6.2624 6.4751 6.3535 6.3969 6.3725 6.4964 6.6837 6.6605 6.6141 6.8669 6.8651 6.8894 6.9032 6.9144 6.8313 7.0337 7.0306 7.0355 7.5261
0.2909 0.4689 0.3572 0.0297 0.1771 0.0635 0.3517 0.6320 0.0227 0.4018 0.0710 0.8746 1.2009 3.4617 0.6265 0.7362 0.6478 1.4926 7.1690 1.6489 9.8367 1.1257 1.7859 1.1996 0.4986 5.6038 1.7257 4.2687 2.8762 3.3242 0.7657 3.4694 1.1506 6.2951 5.1749 2.1658 1.9639 6.6149 0.8547 3.2210 4.8398 1.1929 18.8387 2.2869 0.8796 1.3828 1.3745 3.6642 0.5774 23.1053 1.8246 1.2762 5.0182 13.4723 3.3979 0.3440 4.4254 3.8719 5.3609 1.4426 1.8327 5.0715 6.1843 1.0105 3.2897 1.7832 7.8049 3.5859 4.6166 3.9392 39.3942 47.6910 28.4285 41.4382 11.1950 77.0258 68.2985 22.9481 51.9371 60.4462 32.2092 100.2030 22.4427 19.8413 46.3276 91.7817 33.1140
0.3368 0.2818 0.1722 0.2829 0.4014 0.4614 0.1468 0.7343 0.3403 0.8689 0.6909 1.0160 4.0079 0.0931 1.7949 2.2397 4.4379 12.1020 8.0215 2.2419 9.5229 10.3695 3.2687 4.6300 16.2156 7.9936 1.0746 5.8476 2.5467 2.5199 2.9623 3.1211 4.8183 3.7349 5.1086 1.2323 1.4548 1.6469 1.0793 2.6616 5.6566 6.3959 2.4700 1.9072 3.6531 7.9547 4.5824 1.5184 8.3360 5.3043 3.4892 5.3490 1.9293 4.1224 5.2657 0.6186 2.9127 1.6553 4.0005 11.3925 25.4787 16.6426 6.1159 15.5992 6.5238 12.9691 3.9267 8.6511 20.0654 18.2046 107.6960 75.6196 16.5959 111.2089 54.7069 119.9351 218.0335 36.3217 62.0521 158.1408 84.1061 35.7219 59.7399 5.3903 138.4941 116.6760 42.0603
0.7451 0.5995 0.5472 0.3690 0.7154 0.2798 0.6151 0.7147 0.4872 0.5932 0.5446 0.4212 0.2780 0.7467 0.6480 0.7274 0.1537 0.0893 0.0950 0.2312 0.4081 0.1769 0.6846 0.5735 0.7368 0.7101 0.6164 0.6965 0.6932 0.6907 0.7205 0.7346 0.6718 0.5477 0.6893 0.7499 0.4743 0.7128 0.6730 0.7111 0.7082 0.7420 0.1788 0.6685 0.4000 0.7496 0.4115 0.4775 0.7211 0.1577 0.7500 0.7490 0.4813 0.6261 0.7036 0.6335 0.7497 0.4716 0.3103 0.7198 0.7472 0.7495 0.6228 0.7478 0.6825 0.7127 0.5575 0.7436 0.0545 0.7499 0.1293 0.3389 0.6995 0.1594 0.5194 0.0743 0.0975 0.7138 0.7138 0.7497 0.7263 0.7463 0.3855 0.6398 0.2370 0.2144 0.7364
0.8540 0.7496 0.7073 0.5391 0.8341 0.4373 0.7617 0.8336 0.6551 0.7447 0.7052 0.5927 0.4351 0.8550 0.7864 0.8422 0.2664 0.1640 0.1736 0.3756 0.5796 0.3006 0.8128 0.7289 0.8485 0.8305 0.7626 0.8211 0.8188 0.8171 0.8376 0.8470 0.8037 0.7077 0.8161 0.8571 0.6435 0.8323 0.8045 0.8311 0.8292 0.8519 0.3034 0.8013 0.5714 0.8569 0.5831 0.6464 0.8380 0.2724 0.8571 0.8565 0.6498 0.7700 0.8260 0.7757 0.8570 0.6409 0.4736 0.8371 0.8553 0.8568 0.7676 0.8557 0.8113 0.8322 0.7159 0.8530 0.1033 0.8571 0.2291 0.5063 0.8232 0.2749 0.6837 0.1384 0.1777 0.8330 0.8330 0.8569 0.8415 0.8547 0.5564 0.7803 0.3832 0.3530 0.8482
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 7 6 6 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 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 1.00783 1.00783 1.00783 1.00783
1589.63525 1789.28766 2278.05621
0.99993 -0.00733 -0.00917 0.00751 0.99977 0.02024 0.00902 -0.02031 0.99975
1
0.05449 0.04841 0.03802
1.13532 1.00864 0.79223
84.64 237.67 271.52 331.14 361.02 365.76 387.45 426.33 436.40 470.84 502.07 587.84 664.11 679.05 748.03 769.42 838.15 969.08 995.70 1122.11 1170.63 1193.86 1216.19 1388.48 1391.87 1444.19 1466.34 1507.99 1546.72 1588.44 1592.45 1609.20 1625.35 1643.08 1682.02 1700.92 1782.22 1810.60 1821.97 1837.26 1853.87 1859.24 1916.55 1938.71 1968.47 1993.27 2026.61 2063.24 2073.82 2123.32 2168.04 2181.86 2186.78 2207.08 2235.94 2248.83 2254.80 2259.45 2268.46 2339.39 2354.50 2364.11 2367.11 2369.45 2373.65 2383.91 2401.76 2431.20 4587.49 4592.49 4599.73 4607.64 4612.55 4622.70 4637.37 4644.73 4651.75 4678.10 4678.97 4684.12 4688.96 4693.55 4743.72 4751.81 4759.15 4769.52 4873.58
0.304583
0.315436
0.316381
0.268965
-481.667256
-481.656402
-481.655458
-481.702874
1.590340D-04
MUNgauss
RevisionA2.1
retrievium
12-Jun-2022
GDB_13 Smiles: CC1C(C)C2(C)CCN3CC3C12
RHF
6-31G(d)
(6D,10F)
C1
165.151750
|X|Y|Z|
26.319970 27.857859 20.161729
24.542585
9
|36.858105|
|12.499225|36.858105|
|7.094840|12.226764|36.858105|
|6.181606|7.212011|12.477481|36.858105|
|5.354114|8.715269|12.138923|7.076902|36.858105|
|4.126142|6.147511|7.509222|4.955312|12.429474|36.858105|
|4.114599|5.446140|7.046391|6.042106|12.429970|7.657762|36.858105|
|4.163198|4.917776|5.624234|5.645428|7.357582|4.920936|12.478031|36.858105|
|4.478759|5.083206|4.931626|4.627563|6.330114|4.456264|7.654913|13.043026|53.358707|
|5.662995|5.634136|4.915043|4.789943|5.386778|3.859391|5.463673|7.708755|18.014883|36.858105|
|5.844783|6.986650|5.674279|4.749340|7.255972|5.027742|6.578116|7.598010|17.795050|12.907117|36.858105|
|7.042470|12.211919|8.620150|5.716204|12.212731|7.459748|7.302964|6.386542|9.913967|7.040506|12.467561|36.858105|
|17.532594|8.847724|6.259883|5.772694|4.512134|3.719465|3.540863|3.497868|4.914901|4.328756|4.408251|5.297939|0.500000|
|17.537265|8.829671|5.319517|4.621742|4.570804|3.710382|3.635487|3.734564|5.795004|5.504934|5.787134|6.415004|0.301967|0.500000|
|17.624930|8.676616|6.466490|6.693813|5.023281|3.747705|4.188154|4.556064|6.637966|6.670930|5.915068|6.207709|0.303017|0.302636|0.500000|
|9.049756|17.549804|8.821360|5.545899|7.024811|6.152018|4.540833|3.968938|5.585869|4.389650|5.464374|8.894769|0.222195|0.213658|0.174089|0.500000|
|5.719599|8.626996|17.537573|9.046208|8.647709|7.556632|5.622064|4.407700|5.309965|3.847641|4.399397|6.329254|0.155966|0.125468|0.140641|0.227990|0.500000|
|6.424805|6.650686|8.659057|17.618923|6.287517|4.309499|5.927602|6.511155|7.333215|5.929659|5.287549|5.693448|0.156298|0.135277|0.222251|0.137526|0.173997|0.500000|
|4.583696|5.361166|8.794052|17.541059|6.392351|4.813915|6.237736|5.579045|5.793333|4.130333|4.108898|4.767183|0.121324|0.102118|0.135952|0.123735|0.212695|0.302302|0.500000|
|6.136542|6.329731|8.858526|17.538022|5.307291|4.153514|4.514139|4.303497|5.114331|4.036612|3.947939|4.680234|0.178780|0.126302|0.181313|0.145668|0.223093|0.303620|0.302416|0.500000|
|3.574978|4.948308|6.581631|4.819740|8.777126|17.520404|6.969664|4.498269|5.253822|3.355883|4.077681|5.443859|0.092546|0.088540|0.092496|0.136748|0.201693|0.113367|0.139656|0.113616|0.500000|
|3.596254|5.003089|5.469673|4.004390|8.765438|17.539804|6.984117|4.704342|6.057452|3.713666|4.952100|6.634832|0.089405|0.093528|0.092013|0.139515|0.147351|0.101879|0.109111|0.094937|0.301044|0.500000|
|4.312489|6.511129|7.105057|4.595369|8.736034|17.543227|5.518143|4.034359|5.232468|3.537010|4.549131|6.920506|0.110816|0.108819|0.104044|0.207520|0.220129|0.110033|0.119509|0.113006|0.301734|0.301649|0.500000|
|3.521366|4.548397|5.330286|4.521427|8.941428|7.500929|17.522255|8.972684|9.360236|4.756987|5.964702|6.312202|0.085194|0.089910|0.097704|0.111587|0.127595|0.123573|0.129370|0.100504|0.188134|0.227040|0.147957|0.500000|
|3.650340|4.640662|6.472010|6.176233|8.802961|6.708829|17.517462|8.878808|7.602137|4.388692|4.854810|5.419064|0.090833|0.088669|0.103992|0.111010|0.155085|0.159592|0.202282|0.128779|0.199332|0.163725|0.138548|0.304014|0.500000|
|3.375623|3.847764|4.345709|4.470146|5.452032|4.152955|8.913218|17.567695|12.577780|5.914809|5.659783|4.786538|0.081249|0.086155|0.101934|0.090392|0.100762|0.139356|0.128981|0.099621|0.109741|0.114634|0.095594|0.222855|0.213347|0.500000|
|4.451094|4.974731|5.907856|6.931575|6.463303|4.364526|8.821840|17.586982|12.306482|7.524879|6.381018|5.675202|0.104892|0.107134|0.142978|0.109168|0.126595|0.251540|0.189497|0.142011|0.114105|0.111084|0.103352|0.175012|0.217097|0.305142|0.500000|
|4.746176|4.466875|3.875790|3.827919|4.168275|3.220838|4.258139|5.693311|12.084718|17.681308|8.593271|5.295777|0.105061|0.136521|0.152790|0.102582|0.088445|0.127838|0.094026|0.093737|0.079000|0.087962|0.083596|0.108476|0.099080|0.135863|0.154855|0.500000|
|6.550358|6.017929|5.452072|5.850920|5.332568|3.754482|5.286382|7.288105|12.038452|17.726189|8.614062|6.421673|0.138361|0.162740|0.246756|0.125562|0.115913|0.224358|0.134002|0.136181|0.092807|0.096640|0.096532|0.121380|0.124078|0.153716|0.238090|0.293448|0.500000|
|4.853554|5.529000|4.461382|3.767480|5.591686|4.440284|5.168680|5.680633|12.369391|8.832375|17.680379|8.781723|0.106134|0.143779|0.132028|0.132581|0.102508|0.113305|0.093059|0.090631|0.100607|0.128558|0.114906|0.142547|0.111127|0.130893|0.133470|0.215467|0.171889|0.500000|
|5.713746|8.693810|6.342398|4.423306|8.653857|7.440263|5.800908|4.979030|7.854852|5.476378|9.124446|17.566479|0.127495|0.158434|0.135668|0.233104|0.148732|0.119943|0.107166|0.106277|0.145598|0.203921|0.208913|0.156366|0.125654|0.112044|0.121554|0.125764|0.135199|0.240011|0.500000|
481.757736
-2698.168667
1017.176470
-70.678273
-1269.912734
787.940894
-481.971840
2.000444
4056FFFFFFFFFFFE
4175D607DFFFFFFB
410E616F21642C7F
40F4C48000000000
402E000000000000
41608C0BFFFFFFFF