Version2.5
2022-09-30T21:42:37Z
10.1021/ja902302h
Gaussian16
RevisionB.01
SBUNGAY
11-Sep-2022
#N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2)
GDB_13 Smiles: CC1CC2CCC(C=C)C3C2N13
RHF
6-31G(d)
(6D,7F)
CC1CC2CCC(C=C)C3C2N13
C1[X(C11H17N)]
81
C1
214
CC1CC2CCC(C=C)C3C2N13
C=CC1CCC2C3C1N3C(C2)C
CC1CC2CCC(C=C)C3C2N13
InChIKey=IOEWGKHACXXLMS-UHFFFAOYSA-N
InChI=1S/C11H17N/c1-3-8-4-5-9-6-7(2)12-10(8)11(9)12/h3,7-11H,1,4-6H2,2H3
InChI=1/C11H17N/c1-3-8-4-5-9-6-7(2)12-10(8)11(9)12/h3,7-11H,1,4-6H2,2H3
CC1CC2CCC(C=C)C3C2N13
C01[X(C11H17N1)]
81
C1
214
CC1CC2CCC(C=C)C3C2N13
CC[C@@H]1CC[C@H]2[C@H]3[C@@H]1[N@]3[C@H](C2)C
CC[C@@H]1CC[C@@H]2C[C@H](C)[N@@]3[C@H]1[C@H]23
InChIKey=HAXNCESHOAHTTL-HDYISPSHSA-N
InChI=1S/C11H19N/c1-3-8-4-5-9-6-7(2)12-10(8)11(9)12/h7-11H,3-6H2,1-2H3/t7-,8+,9+,10+,11-,12+/m0/s1
InChI=1/C11H19N/c1-3-8-4-5-9-6-7(2)12-10(8)11(9)12/h7-11H,3-6H2,1-2H3/t7-,8+,9+,10+,11-,12+/m0/s1
4.805762847857D+02
-2.625048886050D+03
752.5935632487
-480.8211649
1-A
1939.2486
45
169
214
|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|
-15.54190 -11.24988 -11.24875 -11.23980 -11.23353 -11.22617 -11.22578 -11.21946 -11.21886 -11.21591 -11.21427 -11.20983 -1.28260 -1.10383 -1.07661 -1.04774 -0.99553 -0.93281 -0.91426 -0.83556 -0.83085 -0.77799 -0.74783 -0.70693 -0.69334 -0.63298 -0.62550 -0.61413 -0.59991 -0.59870 -0.57516 -0.56063 -0.55234 -0.53511 -0.51550 -0.51108 -0.48740 -0.47707 -0.46575 -0.45013 -0.44315 -0.42834 -0.41145 -0.35702 -0.34707
|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|
0.18388 0.21782 0.23901 0.25400 0.26052 0.27474 0.29167 0.29269 0.30274 0.30848 0.31440 0.32322 0.33048 0.33477 0.34269 0.35138 0.36427 0.36751 0.37674 0.38469 0.40503 0.41942 0.42861 0.43789 0.45840 0.46978 0.49050 0.50627 0.52241 0.53832 0.56100 0.61490 0.66384 0.70597 0.73015 0.75023 0.75289 0.77128 0.79659 0.80781 0.82600 0.83889 0.84883 0.85831 0.86583 0.89229 0.89507 0.90961 0.92124 0.93529 0.93889 0.95156 0.97443 0.99102 1.00106 1.01391 1.04889 1.04918 1.06428 1.10526 1.11283 1.13221 1.13472 1.14512 1.15507 1.15995 1.16656 1.16918 1.18142 1.18666 1.19427 1.20016 1.21875 1.23447 1.24353 1.24838 1.25385 1.26551 1.28213 1.29460 1.30291 1.33107 1.35581 1.38196 1.42531 1.45308 1.47923 1.52158 1.57020 1.61007 1.62273 1.68207 1.72736 1.74915 1.79831 1.81543 1.84621 1.86042 1.90399 1.92747 1.96674 1.98881 2.03131 2.04930 2.05287 2.09314 2.10011 2.11967 2.13329 2.18031 2.18763 2.19682 2.22557 2.25093 2.25923 2.28090 2.30429 2.33311 2.33403 2.36485 2.39034 2.40719 2.42049 2.43075 2.46477 2.54097 2.54653 2.55279 2.56779 2.59464 2.61872 2.63851 2.67639 2.68720 2.71289 2.72353 2.74893 2.78135 2.78442 2.83112 2.86125 2.87624 2.89454 2.93423 2.96215 2.98504 3.00088 3.03422 3.09092 3.10075 3.14716 3.17735 3.20561 3.23531 3.26942 3.30798 3.41164 4.47784 4.56886 4.60579 4.69106 4.71354 4.82549 4.83895 4.89986 4.98427 5.06081 5.11592 5.17408
14.44777
-0.2270 -1.2003 -1.1793
1.6980
|XX|YY|ZZ|XY|XZ|YZ|
-72.3570 -74.4859 -77.4396 0.3685 1.7534 -3.9041
|XX|YY|ZZ|XY|XZ|YZ|
2.4038 0.2749 -2.6788 0.3685 1.7534 -3.9041
|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ|
-1.6065 1.0173 0.0274 0.4392 0.3434 2.7581 -1.8844 -6.4939 -3.1139 0.5025
|XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY|
-1391.0661 -773.1494 -445.9244 2.7214 3.8641 -1.7374 -4.4710 6.0548 -10.1693 -356.6219 -330.5032 -210.1908 -14.8106 -0.8679 4.0652
0
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163.13610
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
|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|
75.3890 109.0039 119.7442 205.8008 259.6995 272.0604 318.9420 341.9282 376.0074 392.9031 446.7420 504.8357 532.4627 639.1877 675.8661 711.1755 746.0811 768.3297 791.8301 821.6157 879.6255 938.3863 962.1126 989.7966 1006.4037 1016.0648 1049.9629 1075.1959 1083.1453 1118.1201 1134.4528 1141.7061 1161.6851 1173.4104 1193.1658 1221.3305 1242.3737 1259.2545 1270.4816 1279.4106 1311.9562 1339.2495 1357.2238 1419.5045 1429.7865 1447.8888 1453.9263 1461.3680 1485.8889 1491.0328 1493.5506 1500.3590 1526.7891 1532.8383 1536.1673 1565.5242 1589.7187 1602.7932 1637.5508 1641.9745 1649.2160 1650.4454 1668.1678 1873.0363 3174.8682 3189.2259 3206.0755 3214.1007 3220.5305 3225.5531 3228.7218 3239.3680 3257.3756 3266.5989 3270.9563 3303.1149 3303.4768 3317.4231 3323.3805 3355.8547 3403.2303
2.5899 3.0858 2.6733 2.8616 1.8842 1.1843 2.1422 2.7103 2.2248 2.2924 2.9097 3.3398 3.3595 3.0655 2.6078 2.5789 2.6522 3.4418 2.3639 2.8594 2.7253 2.3854 2.0743 2.1627 1.6570 1.9232 2.4172 1.3216 1.6241 2.0608 1.7006 1.1619 1.9850 1.8306 1.8625 1.7543 1.3413 1.9668 1.8472 1.7204 1.5675 1.4411 1.3127 1.4976 1.3233 1.4155 1.2941 1.3520 1.4444 1.5888 1.3688 1.3335 1.4361 1.4925 1.4349 1.3414 1.9081 1.3598 1.0707 1.0800 1.0518 1.0990 1.0898 4.2280 1.0846 1.0640 1.0775 1.0485 1.0821 1.0747 1.0839 1.0812 1.1014 1.1005 1.1008 1.0944 1.0922 1.0932 1.0614 1.0928 1.1154
0.0087 0.0216 0.0226 0.0714 0.0749 0.0516 0.1284 0.1867 0.1853 0.2085 0.3421 0.5015 0.5612 0.7379 0.7019 0.7685 0.8698 1.1971 0.8732 1.1373 1.2424 1.2376 1.1313 1.2484 0.9888 1.1698 1.5700 0.9002 1.1226 1.5180 1.2895 0.8924 1.5783 1.4850 1.5622 1.5417 1.2198 1.8376 1.7567 1.6592 1.5896 1.5229 1.4247 1.7779 1.5939 1.7484 1.6118 1.7012 1.8790 2.0810 1.7990 1.7687 1.9724 2.0661 1.9950 1.9369 2.8412 2.0581 1.6916 1.7156 1.6855 1.7638 1.7868 8.7392 6.4411 6.3765 6.5257 6.3816 6.6129 6.5878 6.6575 6.6846 6.8853 6.9190 6.9395 7.0350 7.0228 7.0886 6.9070 7.2509 7.6115
0.0495 0.0199 0.0326 1.0389 0.0068 0.2491 0.2054 0.7103 0.4407 0.1621 1.7763 0.7090 1.0746 1.1829 1.0455 0.9664 13.9947 19.3354 1.2329 1.7081 0.5796 3.6901 0.8821 4.2027 2.2455 4.1927 2.7990 46.5436 8.2649 1.7603 1.4369 8.2511 0.5993 3.5984 23.0374 3.9665 0.4424 0.5377 15.8275 2.0590 1.0082 6.5163 0.4049 4.9625 15.2879 8.3739 4.2015 8.0069 1.6063 8.4051 2.8890 0.4221 11.6069 2.8722 1.0372 10.5455 13.4072 1.5506 1.6631 0.9219 1.6247 4.1555 4.6377 6.1213 15.2834 40.9783 21.1946 16.9338 24.2311 29.4916 43.3738 70.9839 107.2255 51.4492 30.7766 55.5972 28.7465 70.9397 16.6253 6.3375 27.7865
7.3112 0.8382 0.4178 0.6377 1.4604 0.5764 2.6998 4.1474 0.5797 1.6259 0.6963 4.3369 2.7063 2.6661 4.8150 4.2751 7.8135 2.9383 7.3090 16.2030 2.7477 3.9607 4.1965 7.1362 1.1561 2.5665 2.8078 1.5502 4.7890 4.8517 3.3915 3.5607 1.7213 4.9888 2.8161 1.9111 4.1422 6.1672 7.8268 3.0430 0.6799 9.3532 3.7318 3.4580 2.3503 9.3273 29.1345 9.3341 11.1625 9.2443 5.8809 3.3564 3.1101 1.3033 2.3135 1.6509 8.5175 8.4773 6.3890 26.9216 11.6484 10.4786 6.7378 47.8322 39.9797 77.7718 46.9302 76.6937 75.1291 112.7572 92.4847 200.0898 92.3755 70.7992 72.0601 21.1610 75.6876 174.4923 83.5661 77.4697 86.4503
0.7500 0.7489 0.6326 0.5630 0.5749 0.4644 0.7265 0.3508 0.6021 0.6224 0.7234 0.2252 0.3471 0.2200 0.3711 0.7231 0.3245 0.1817 0.2563 0.0916 0.6688 0.6195 0.3952 0.7466 0.2121 0.7486 0.5859 0.7484 0.7410 0.5295 0.4806 0.7482 0.6497 0.7467 0.7312 0.7327 0.6872 0.7273 0.7245 0.6557 0.1389 0.7500 0.7476 0.5804 0.2742 0.5465 0.3630 0.7456 0.7394 0.4938 0.5567 0.6643 0.6637 0.5293 0.6549 0.5602 0.2060 0.4285 0.7412 0.6761 0.7498 0.7137 0.7003 0.2059 0.4102 0.2689 0.7495 0.0790 0.6488 0.3548 0.4304 0.0460 0.3631 0.7440 0.7488 0.6965 0.7494 0.1464 0.1116 0.2908 0.5581
0.8571 0.8564 0.7749 0.7204 0.7301 0.6343 0.8416 0.5194 0.7516 0.7672 0.8395 0.3676 0.5153 0.3606 0.5413 0.8393 0.4900 0.3075 0.4081 0.1679 0.8016 0.7651 0.5666 0.8549 0.3500 0.8563 0.7389 0.8561 0.8512 0.6924 0.6492 0.8560 0.7876 0.8550 0.8447 0.8457 0.8146 0.8421 0.8403 0.7921 0.2439 0.8571 0.8556 0.7345 0.4304 0.7068 0.5327 0.8542 0.8502 0.6611 0.7152 0.7983 0.7979 0.6922 0.7915 0.7181 0.3416 0.5999 0.8514 0.8067 0.8570 0.8329 0.8237 0.3415 0.5818 0.4238 0.8568 0.1464 0.7870 0.5237 0.6018 0.0879 0.5328 0.8532 0.8564 0.8211 0.8567 0.2554 0.2008 0.4506 0.7164
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
6 6 6 6 6 6 6 6 6 6 6 7 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 12.00000 14.00307 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
1282.03805 2159.41289 2552.68572
0.99994 0.00001 0.01099 0.00040 0.99930 -0.03746 -0.01098 0.03746 0.99924
1
0.06756 0.04011 0.03393
1.40771 0.83576 0.70700
108.47 156.83 172.29 296.10 373.65 391.43 458.89 491.96 540.99 565.30 642.76 726.35 766.10 919.65 972.42 1023.22 1073.44 1105.46 1139.27 1182.12 1265.58 1350.13 1384.27 1424.10 1447.99 1461.89 1510.66 1546.97 1558.40 1608.73 1632.22 1642.66 1671.41 1688.28 1716.70 1757.22 1787.50 1811.79 1827.94 1840.79 1887.61 1926.88 1952.74 2042.35 2057.14 2083.19 2091.88 2102.58 2137.86 2145.26 2148.89 2158.68 2196.71 2205.41 2210.20 2252.44 2287.25 2306.06 2356.07 2362.44 2372.85 2374.62 2400.12 2694.88 4567.93 4588.58 4612.83 4624.37 4633.63 4640.85 4645.41 4660.73 4686.64 4699.91 4706.18 4752.45 4752.97 4773.03 4781.60 4828.33 4896.49
0.281289
0.291261
0.292205
0.245943
-480.539876
-480.529904
-480.528960
-480.575222
1.551635D-04
MUNgauss
RevisionA2.1
retrievium
30-Sep-2022
GDB_13 Smiles: CC1CC2CCC(C=C)C3C2N13
RHF
6-31G(d)
(6D,10F)
C1
163.136100
|X|Y|Z|
23.723762 32.356580 18.151434
24.063144
9
|36.858105|
|12.504252|36.858105|
|7.306704|12.278220|36.858105|
|5.171217|7.674660|12.293740|36.858105|
|4.451668|5.433849|7.434718|12.412274|36.858105|
|5.130366|5.509728|6.279145|7.509312|12.458270|36.858105|
|5.209718|5.599283|5.304757|6.359774|7.516336|12.400273|36.858105|
|5.153548|4.747846|4.189857|4.403756|4.909956|7.514977|12.622277|36.858105|
|3.853547|3.589698|3.262190|3.473214|3.904968|5.394528|7.603753|14.444006|36.858105|
|5.727724|7.263490|6.058898|7.484720|6.558538|7.371326|12.464050|7.531123|5.364619|36.858105|
|5.236154|8.007208|7.828238|12.407593|7.490046|6.331700|7.263327|4.912551|3.845739|12.911359|36.858105|
|7.564294|13.003849|7.821579|7.823272|5.577247|5.681658|6.952217|5.441381|4.080343|13.052886|13.211381|53.358707|
|17.542416|8.862090|6.552893|4.467755|3.892401|4.286326|4.113034|4.085102|3.233073|4.381057|4.267568|7.566814|0.500000|
|17.563701|8.840973|5.397492|4.285487|3.748583|4.329174|4.777381|5.074010|3.908738|5.422293|4.702725|9.582669|0.301326|0.500000|
|17.603962|8.726472|6.671896|5.120717|4.873749|6.276952|6.113194|6.388048|4.528269|5.846352|4.989098|8.876196|0.302685|0.301103|0.500000|
|9.056745|17.561535|8.868771|6.048048|4.331936|4.217481|4.321986|3.818511|3.045921|5.576626|6.468215|12.876582|0.222008|0.214361|0.174580|0.500000|
|5.815940|8.772540|17.564189|8.745245|5.681155|4.694027|4.105504|3.391611|2.755889|4.710230|6.190408|8.279412|0.160225|0.127380|0.142176|0.235180|0.500000|
|7.167722|8.637713|17.564705|8.668459|7.370770|6.774119|5.116400|4.218935|3.291592|5.147400|5.812599|8.037588|0.191235|0.142403|0.203780|0.181797|0.304821|0.500000|
|4.143911|5.817276|8.742090|17.566314|8.890832|5.503453|4.794979|3.550705|2.940709|5.545986|8.841731|8.009880|0.104595|0.098671|0.111862|0.143399|0.229012|0.185586|0.500000|
|3.660587|4.389157|5.449374|8.841182|17.503146|8.853227|6.809528|4.501089|3.787933|6.016974|6.798317|6.577867|0.089704|0.089543|0.109378|0.102097|0.125997|0.144950|0.216156|0.500000|
|4.016574|4.682879|6.739786|8.821814|17.524901|8.836082|5.482888|4.073225|3.365626|4.832469|5.473800|6.054795|0.102576|0.093344|0.122097|0.107930|0.154472|0.208288|0.214793|0.303282|0.500000|
|4.115404|4.212703|4.721815|5.478125|8.818997|17.546649|8.894719|6.752574|5.471532|5.487726|4.777366|5.895188|0.099647|0.100095|0.138858|0.094692|0.105424|0.144476|0.123609|0.214599|0.212249|0.500000|
|6.312979|6.156271|6.986816|6.743698|8.834523|17.571869|8.776333|7.035838|4.972625|6.284637|5.546001|7.594301|0.146965|0.138692|0.238011|0.127374|0.141237|0.238630|0.139353|0.173653|0.214664|0.305684|0.500000|
|4.029912|4.389776|4.324725|5.467019|6.735225|9.003484|17.491362|9.075297|7.408507|9.249153|6.301354|7.461694|0.092694|0.105589|0.125890|0.099966|0.097963|0.115315|0.123168|0.198930|0.139718|0.225890|0.175383|0.500000|
|6.432924|5.228214|4.357727|4.210686|4.454324|6.500167|8.608887|17.687304|9.222917|6.567739|4.586711|7.534772|0.137069|0.180465|0.239067|0.115857|0.097921|0.124172|0.094414|0.109236|0.106383|0.157685|0.196643|0.173235|0.500000|
|3.294802|3.210346|3.011641|3.332688|3.823126|5.020094|6.888894|9.077659|17.684879|4.973912|3.695294|5.048709|0.078266|0.091752|0.104337|0.076830|0.071617|0.083626|0.079953|0.108001|0.091418|0.147576|0.121860|0.222492|0.174012|0.500000|
|3.566918|3.206146|2.886304|2.971597|3.261383|4.307055|5.461838|9.097063|17.710211|4.290850|3.243740|4.795303|0.085073|0.103076|0.115312|0.077316|0.069036|0.081611|0.071166|0.087284|0.080565|0.122069|0.116492|0.145176|0.220338|0.289227|0.500000|
|4.699964|5.539230|4.589047|5.435184|4.940133|5.459090|8.869052|6.823065|5.432169|17.671035|8.720201|12.503998|0.103509|0.132969|0.130900|0.130105|0.106203|0.111155|0.123806|0.135156|0.107433|0.124933|0.132349|0.228585|0.162104|0.144333|0.121903|0.500000|
|4.176902|5.937217|5.848330|8.452414|5.767569|4.804599|5.470004|4.019425|3.344869|8.515164|17.666691|11.959631|0.098866|0.108687|0.109195|0.151082|0.144958|0.126147|0.219822|0.160927|0.126060|0.108709|0.118010|0.145370|0.103960|0.091702|0.079798|0.209077|0.500000|
480.576588
-2625.050229
981.013521
-69.954662
-1233.414782
752.593617
-480.821164
2.000509
4060000000000001
41846C86EFFFFFFE
411D0C209F49F49C
40F524C000000001
402C000000000000
416096837FFFFFFF