Version2.5
2022-06-13T08:10:13Z
10.1021/ja902302h
Gaussian16
RevisionB.01
RPOIRIER
02-Jun-2022
#N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2)
GDB_13 Smiles: CC1(CCC2CCC(N)C12)C=C
RHF
6-31G(d)
(6D,7F)
CC1(CCC2CCC(N)C12)C=C
C1[X(C11H19N)]
87
C1
218
CC1(CCC2CCC(N)C12)C=C
C=CC1(C)CCC2C1C(N)CC2
CC1(CCC2CCC(N)C12)C=C
InChIKey=IPXMNFXPRFDPIW-UHFFFAOYSA-N
InChI=1S/C11H19N/c1-3-11(2)7-6-8-4-5-9(12)10(8)11/h3,8-10H,1,4-7,12H2,2H3
InChI=1/C11H19N/c1-3-11(2)7-6-8-4-5-9(12)10(8)11/h3,8-10H,1,4-7,12H2,2H3
CC1(CCC2CCC(N)C12)C=C
C01[X(C11H19N1)]
87
C1
218
CC1(CCC2CCC(N)C12)C=C
CC[C@]1(C)CC[C@@H]2[C@H]1[C@H](N)CC2
CC[C@]1(C)CC[C@H]2CC[C@@H](N)[C@@H]12
InChIKey=NGLIWGXVDKVWGX-CHWFTXMASA-N
InChI=1S/C11H21N/c1-3-11(2)7-6-8-4-5-9(12)10(8)11/h8-10H,3-7,12H2,1-2H3/t8-,9-,10+,11-/m1/s1
InChI=1/C11H21N/c1-3-11(2)7-6-8-4-5-9(12)10(8)11/h8-10H,3-7,12H2,1-2H3/t8-,9-,10+,11-/m1/s1
4.817650919106D+02
-2.675663740556D+03
776.3130098599
-482.02332
1-A
2037.3146
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|
-15.53705 -11.24739 -11.22498 -11.21699 -11.21624 -11.21549 -11.21287 -11.21250 -11.21044 -11.20488 -11.20336 -11.18976 -1.19768 -1.13011 -1.07200 -1.02037 -0.98221 -0.94270 -0.92183 -0.86724 -0.80466 -0.76904 -0.74167 -0.70461 -0.68813 -0.65093 -0.62410 -0.61876 -0.60149 -0.58935 -0.57725 -0.56130 -0.54693 -0.52698 -0.52349 -0.49815 -0.48886 -0.47919 -0.45196 -0.44798 -0.44325 -0.43969 -0.43516 -0.42792 -0.37356 -0.34651
|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|
0.19538 0.20078 0.22861 0.25075 0.27038 0.28098 0.28595 0.29784 0.30045 0.31882 0.32038 0.32793 0.33328 0.34483 0.34727 0.35346 0.36758 0.37484 0.37731 0.38654 0.39736 0.41019 0.41925 0.43127 0.44651 0.46021 0.46574 0.49422 0.50273 0.51013 0.53265 0.54973 0.56122 0.70338 0.73076 0.74617 0.75219 0.78025 0.78446 0.79359 0.80516 0.82373 0.84600 0.85214 0.87762 0.89273 0.91046 0.92200 0.93097 0.94978 0.95395 0.97025 0.98013 0.99258 1.00944 1.01324 1.04027 1.04507 1.06311 1.07902 1.09492 1.11562 1.12584 1.13822 1.14295 1.15592 1.15801 1.16771 1.17219 1.18824 1.19350 1.19689 1.20862 1.21628 1.22357 1.23578 1.24237 1.25023 1.25658 1.27353 1.28368 1.30307 1.31483 1.32837 1.36017 1.40016 1.40582 1.42119 1.44364 1.48623 1.51716 1.58336 1.63075 1.64922 1.74258 1.77438 1.78170 1.80170 1.81717 1.86009 1.87960 1.93647 1.94586 2.00929 2.02965 2.04813 2.08114 2.10702 2.12249 2.14799 2.16444 2.17597 2.18428 2.19891 2.23821 2.25422 2.27243 2.28297 2.31558 2.33447 2.33803 2.37165 2.39812 2.41420 2.41861 2.45047 2.47465 2.48172 2.50266 2.51216 2.52740 2.54316 2.54845 2.58114 2.59967 2.66765 2.68497 2.69933 2.70912 2.73630 2.77248 2.79338 2.82109 2.83421 2.86521 2.88536 2.91492 2.94172 2.97633 2.98647 3.01709 3.02563 3.07720 3.08414 3.12911 3.15183 3.21006 3.25957 3.31395 3.36922 4.28254 4.58187 4.61421 4.68515 4.72061 4.81296 4.81981 4.89061 4.98299 5.09501 5.17656 5.28698
14.74546
-1.8293 -0.3201 -0.2982
1.8809
|XX|YY|ZZ|XY|XZ|YZ|
-73.8368 -75.9691 -76.8269 -2.3644 -1.7345 -0.6296
|XX|YY|ZZ|XY|XZ|YZ|
1.7075 -0.4248 -1.2826 -2.3644 -1.7345 -0.6296
|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ|
-15.3241 3.5851 4.1742 -5.7461 11.2498 3.0319 -7.0771 -0.1414 -4.9705 -0.6009
|XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY|
-1628.3282 -680.9260 -465.7794 -26.1620 -41.3278 -31.4508 2.9629 -1.8573 2.8513 -364.1693 -346.4750 -194.3852 14.5196 -5.9526 -3.9087
0
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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|
66.1724 91.6177 160.5012 189.7173 221.6916 269.2679 286.3134 293.0993 324.5095 335.5482 383.1864 416.0183 441.1327 451.3654 534.8149 616.0418 647.4525 673.0296 759.9223 797.1241 806.0116 855.4613 893.9670 919.5764 937.2823 981.5793 988.1265 1010.6314 1014.4197 1067.6731 1068.9170 1084.3002 1089.1799 1105.9912 1129.8109 1142.3524 1157.5078 1167.3345 1188.0288 1247.6473 1267.7352 1296.3927 1311.5414 1319.6218 1340.8138 1371.8936 1378.9265 1393.9547 1433.9335 1437.5953 1453.9476 1467.4876 1475.5407 1485.6629 1492.1587 1500.8746 1523.0939 1558.5857 1569.6623 1595.0537 1638.0740 1645.6299 1653.7762 1660.0874 1664.9123 1669.0608 1839.6476 1868.1882 3199.9884 3203.2184 3203.6371 3208.3493 3214.0982 3226.3262 3233.5169 3241.0086 3244.7133 3247.0620 3254.8818 3262.4809 3282.4398 3315.0211 3332.8131 3341.9881 3413.5428 3726.0799 3807.8983
2.5492 2.8282 2.6696 2.6254 2.2818 1.2468 2.2773 2.1558 1.4196 1.6537 2.4034 2.2133 2.2713 2.5618 2.9372 3.0450 2.5281 2.5332 2.0588 2.0935 2.1219 3.3708 2.4141 2.4311 1.9751 2.1165 1.8742 1.5183 2.0401 1.4199 1.8195 1.5146 1.9025 1.8946 1.5321 1.7616 1.2921 1.7420 1.3482 1.2778 1.5857 1.8473 1.5677 2.1726 1.6949 1.4395 1.5931 1.7822 1.3910 1.2786 1.3746 1.2824 1.3749 1.4497 1.5218 1.4408 1.5272 1.2943 1.3504 1.2017 1.0957 1.0833 1.0643 1.1003 1.0505 1.0981 1.0934 4.2026 1.0644 1.0645 1.0527 1.0812 1.0665 1.0870 1.0744 1.0970 1.0994 1.0892 1.1015 1.0978 1.1011 1.0793 1.0965 1.0734 1.1145 1.0509 1.0930
0.0066 0.0140 0.0405 0.0557 0.0661 0.0533 0.1100 0.1091 0.0881 0.1097 0.2079 0.2257 0.2604 0.3075 0.4950 0.6809 0.6244 0.6761 0.7005 0.7838 0.8122 1.4534 1.1367 1.2112 1.0223 1.2015 1.0782 0.9137 1.2369 0.9536 1.2249 1.0492 1.3297 1.3654 1.1522 1.3545 1.0200 1.3986 1.1212 1.1720 1.5015 1.8292 1.5888 2.2291 1.7953 1.5963 1.7848 2.0403 1.6852 1.5569 1.7121 1.6271 1.7637 1.8853 1.9963 1.9122 2.0873 1.8525 1.9602 1.8014 1.7323 1.7285 1.7150 1.7866 1.7156 1.8024 2.1802 8.6420 6.4215 6.4351 6.3659 6.5575 6.4910 6.6664 6.6185 6.7891 6.8193 6.7663 6.8754 6.8844 6.9896 6.9880 7.1759 7.0637 7.6512 8.5968 9.3377
0.0984 0.0236 0.2321 2.6787 1.6545 37.5350 15.4810 0.6645 2.1788 5.6876 3.3043 0.0578 0.9995 3.4273 3.6275 0.6850 1.7415 3.4442 8.8532 1.0288 0.3361 2.5096 10.9051 1.6253 24.7437 2.6911 0.8439 84.0408 2.0019 45.2911 5.1420 2.5015 17.5943 3.4420 2.8639 16.9222 14.5871 2.8802 0.3042 2.0610 8.7610 0.5371 2.4512 3.7426 3.5786 1.7030 3.9548 5.8423 3.9896 0.9140 3.6879 1.2877 0.8478 0.4459 0.7192 0.7803 4.1581 3.8602 8.5991 3.4694 2.8237 0.1051 3.4919 0.8271 3.4973 4.6070 43.6426 10.0965 24.9351 7.1606 31.6555 12.3852 71.4666 20.1615 50.6524 89.2793 11.7260 46.0343 59.4076 84.1283 58.4084 25.4213 9.7136 18.2333 21.9042 0.2874 0.1382
1.4305 5.1413 1.1050 1.8642 0.2375 1.1184 1.3097 1.7357 0.9809 0.4047 1.7724 1.2841 2.7077 3.6912 1.1884 3.5642 3.6520 6.8732 3.5735 6.8096 12.7287 3.9063 6.1168 3.0274 2.3610 1.7744 7.5292 2.5573 2.8133 1.5841 4.5509 5.2547 2.3710 4.1798 10.0101 3.8546 6.6795 1.8347 2.3145 5.4595 5.9473 2.0437 5.5634 7.2527 2.0087 7.8690 2.1725 1.9320 7.2458 3.6305 2.3264 25.6148 6.2383 4.7731 3.7946 1.3151 3.9849 4.4725 5.9619 23.4839 12.0727 9.6827 8.1561 10.9689 9.2859 8.2963 6.6892 42.7917 58.3582 39.9816 26.6091 66.3456 45.6653 56.8650 115.4495 82.6849 113.8031 105.7996 81.9321 140.8196 45.8879 32.1256 44.5241 138.2881 64.6997 104.3116 59.7542
0.7308 0.7492 0.7412 0.7242 0.7204 0.7493 0.7157 0.4853 0.6484 0.7238 0.4221 0.1627 0.3745 0.0809 0.2758 0.6711 0.4796 0.1355 0.4045 0.0569 0.1880 0.1586 0.1461 0.3280 0.1429 0.7401 0.4815 0.5967 0.7453 0.7036 0.6226 0.7367 0.6421 0.7440 0.7398 0.6823 0.7393 0.6654 0.7453 0.7497 0.6939 0.4915 0.7079 0.7500 0.6749 0.7500 0.6907 0.7406 0.7255 0.6892 0.5802 0.3954 0.6658 0.5274 0.7471 0.7144 0.6965 0.5460 0.6457 0.4604 0.7229 0.7395 0.7417 0.7152 0.7499 0.6478 0.6325 0.2035 0.2548 0.1526 0.2518 0.2160 0.3606 0.7364 0.0964 0.3782 0.5203 0.1433 0.7430 0.2089 0.7313 0.6903 0.5390 0.1218 0.7335 0.1655 0.6666
0.8445 0.8566 0.8513 0.8400 0.8375 0.8567 0.8343 0.6535 0.7867 0.8398 0.5936 0.2799 0.5449 0.1497 0.4324 0.8032 0.6483 0.2386 0.5760 0.1077 0.3164 0.2738 0.2549 0.4940 0.2500 0.8506 0.6501 0.7474 0.8541 0.8260 0.7674 0.8484 0.7821 0.8532 0.8504 0.8111 0.8501 0.7991 0.8541 0.8569 0.8193 0.6590 0.8290 0.8571 0.8059 0.8571 0.8171 0.8510 0.8409 0.8160 0.7344 0.5668 0.7993 0.6905 0.8552 0.8334 0.8211 0.7063 0.7847 0.6305 0.8392 0.8502 0.8517 0.8339 0.8571 0.7862 0.7749 0.3381 0.4061 0.2648 0.4023 0.3553 0.5300 0.8482 0.1758 0.5489 0.6844 0.2507 0.8525 0.3456 0.8448 0.8168 0.7005 0.2172 0.8463 0.2839 0.7999
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
1185.26501 2391.05441 2682.15303
0.99996 0.00940 -0.00073 -0.00940 0.99995 -0.00330 0.00070 0.00331 0.99999
1
0.07308 0.03622 0.03229
1.52265 0.75479 0.67287
95.21 131.82 230.93 272.96 318.96 387.42 411.94 421.70 466.90 482.78 551.32 598.56 634.69 649.41 769.48 886.35 931.54 968.34 1093.36 1146.88 1159.67 1230.82 1286.22 1323.07 1348.54 1412.27 1421.69 1454.07 1459.52 1536.14 1537.93 1560.07 1567.09 1591.27 1625.55 1643.59 1665.40 1679.53 1709.31 1795.09 1823.99 1865.22 1887.02 1898.64 1929.13 1973.85 1983.97 2005.59 2063.11 2068.38 2091.91 2111.39 2122.97 2137.54 2146.88 2159.42 2191.39 2242.46 2258.39 2294.93 2356.82 2367.69 2379.42 2388.50 2395.44 2401.41 2646.84 2687.91 4604.07 4608.72 4609.32 4616.10 4624.37 4641.96 4652.31 4663.09 4668.42 4671.80 4683.05 4693.98 4722.70 4769.58 4795.17 4808.38 4911.33 5361.00 5478.72
0.305473
0.316462
0.317406
0.269347
-481.717847
-481.706858
-481.705914
-481.753973
1.611907D-04
MUNgauss
RevisionA2.1
retrievium
13-Jun-2022
GDB_13 Smiles: CC1(CCC2CCC(N)C12)C=C
RHF
6-31G(d)
(6D,10F)
C1
165.151750
|X|Y|Z|
22.550683 18.416888 34.490679
24.286181
8
|36.858105|
|12.454136|36.858105|
|7.432816|12.298755|36.858105|
|4.973195|7.705409|12.332898|36.858105|
|4.944307|7.673228|7.667411|12.263652|36.858105|
|3.924584|5.099795|5.224059|7.191172|12.295484|36.858105|
|4.167136|4.960298|4.527745|5.147038|7.793047|12.388297|36.858105|
|6.108903|7.047189|5.764157|5.620478|7.743956|7.888670|12.385462|36.858105|
|5.987134|6.177495|6.004587|5.404643|5.981512|6.248817|7.614901|13.031228|53.358707|
|7.348725|12.269784|7.873534|7.683651|12.252659|7.696810|8.009042|12.302152|10.214801|36.858105|
|7.550089|12.513448|7.667688|6.208654|6.209769|4.189648|3.955019|4.857584|5.690688|7.708345|36.858105|
|6.518334|7.451559|5.290989|4.369177|4.374354|3.283639|3.220454|3.874011|4.667950|5.323432|14.435135|36.858105|
|17.542764|8.797847|6.711103|4.442400|4.129394|3.322297|3.404409|4.576428|6.386363|5.402660|6.890336|6.672175|0.500000|
|17.535529|8.767864|5.429373|4.135967|4.409578|3.620023|4.017729|5.744611|7.036588|6.650534|6.824272|6.622416|0.301727|0.500000|
|17.647682|8.827855|6.836901|4.739097|4.698549|3.998994|4.382836|6.730598|10.480284|6.702741|5.506471|4.770927|0.301168|0.301261|0.500000|
|6.371847|8.672498|17.553226|8.663869|5.640382|4.113256|3.609051|4.368255|6.210646|5.650410|7.255899|5.426919|0.184681|0.133734|0.157339|0.500000|
|7.202766|8.826528|17.594753|8.753379|6.282282|4.986389|4.519728|5.928809|9.944953|6.710406|5.595150|4.303429|0.180326|0.144102|0.216929|0.303356|0.500000|
|4.259621|6.268535|8.747055|17.559779|8.731917|5.644325|4.181905|4.385592|5.642120|5.922947|6.107395|4.405285|0.110747|0.101622|0.109295|0.222739|0.175965|0.500000|
|4.188966|5.670190|8.706751|17.545587|8.650033|7.068872|4.905039|5.064560|7.229392|5.872613|4.616663|3.524652|0.106007|0.098070|0.117174|0.190826|0.223657|0.305134|0.500000|
|4.259356|6.307787|5.968572|8.803497|17.574140|8.823452|6.205852|5.792749|6.157132|8.745837|6.190438|4.455105|0.102246|0.110170|0.108813|0.135983|0.134389|0.231839|0.182236|0.500000|
|3.276251|4.137529|4.210669|5.747830|8.642352|17.566909|8.688884|5.657744|6.316278|5.749651|3.675541|2.969218|0.079155|0.085946|0.091192|0.097425|0.110097|0.139794|0.159220|0.227263|0.500000|
|3.688950|4.606290|5.184004|7.106450|8.710808|17.532345|8.783078|6.675945|8.787978|6.089821|3.723952|2.973585|0.088676|0.092320|0.107807|0.114440|0.146451|0.151629|0.230611|0.178868|0.304669|0.500000|
|3.823559|4.494093|3.914658|4.401273|6.655404|8.794670|17.521365|8.797427|7.594587|7.074826|3.843768|3.205085|0.087735|0.107044|0.107628|0.089731|0.105055|0.105059|0.113273|0.168391|0.218459|0.174034|0.500000|
|3.592476|4.018447|3.825579|4.238688|5.599206|8.634332|17.534739|8.665530|9.605301|5.654381|3.265528|2.751497|0.083655|0.096511|0.108208|0.087301|0.110424|0.097954|0.118567|0.129922|0.195440|0.217349|0.302036|0.500000|
|6.041628|6.038910|4.679288|4.366141|5.620665|5.642035|8.714216|17.571346|12.652872|8.757892|4.460976|3.780045|0.125066|0.175239|0.185421|0.104569|0.133453|0.100400|0.109950|0.129978|0.125339|0.136293|0.217130|0.199145|0.500000|
|4.844159|4.728409|4.579755|4.263187|4.719650|5.283333|6.847153|9.392069|25.866339|5.617954|3.468930|2.961870|0.110115|0.123028|0.170848|0.102959|0.150700|0.095404|0.119683|0.105082|0.115480|0.154066|0.144668|0.203459|0.232552|0.500000|
|5.108064|5.703673|6.412168|6.232828|6.401277|7.029500|7.209451|9.275192|25.885903|6.724229|3.993034|3.232374|0.117753|0.120266|0.170840|0.133818|0.226572|0.127872|0.185500|0.130549|0.141087|0.230470|0.143590|0.189879|0.182437|0.329750|0.500000|
|6.281853|8.786749|5.705937|5.713332|8.741368|6.331808|7.098252|9.025998|7.656228|17.538803|7.524814|5.593433|0.133517|0.180832|0.152694|0.127022|0.136839|0.136905|0.126618|0.227225|0.146637|0.136492|0.207907|0.142380|0.228195|0.128966|0.138882|0.500000|
|5.452052|8.636986|6.976848|6.874475|6.873981|4.428816|3.926070|4.461385|5.192289|6.988353|17.649093|9.291556|0.140462|0.139111|0.122211|0.186084|0.140105|0.210338|0.137535|0.213990|0.111302|0.107815|0.107149|0.089603|0.110803|0.088900|0.104899|0.192399|0.500000|
|4.764287|5.411200|4.303417|3.816758|3.822168|2.947725|2.852546|3.272506|3.961729|4.324055|9.133691|17.703102|0.136694|0.135661|0.104407|0.125382|0.099112|0.111524|0.087411|0.112759|0.076153|0.074314|0.080099|0.068507|0.088827|0.071179|0.077406|0.128820|0.224139|0.500000|
|7.243947|6.655773|4.754537|3.795032|3.799074|2.990332|3.033099|3.736161|4.615495|4.785178|9.031575|17.730773|0.221586|0.221582|0.143401|0.135006|0.114112|0.103021|0.088062|0.103959|0.074709|0.076326|0.083496|0.073292|0.104900|0.082485|0.086976|0.138244|0.174300|0.290030|0.500000|
481.764265
-2675.659645
1006.237996
-70.679002
-1258.336386
776.313066
-482.023321
2.000538
4040000000000006
417C1A3440000000
41138CA9E9BD37A7
40E0F40000000000
3CE0000000000001
4133B2A000000000