Version2.5
2022-09-29T13:57:48Z
10.1021/ja902302h
Gaussian16
RevisionB.01
SBUNGAY
07-Sep-2022
#N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2)
GDB_13 Smiles: CC1=CC2CCCC(CC2)NC1
RHF
6-31G(d)
(6D,7F)
CC1=CC2CCCC(CC2)NC1
C1[X(C11H19N)]
87
C1
218
CC1=CC2CCCC(CC2)NC1
CC1=CC2CCCC(NC1)CC2
CC1=CC2CCCC(CC2)NC1
InChIKey=LHMAZAQXMMWCPM-UHFFFAOYSA-N
InChI=1S/C11H19N/c1-9-7-10-3-2-4-11(6-5-10)12-8-9/h7,10-12H,2-6,8H2,1H3
InChI=1/C11H19N/c1-9-7-10-3-2-4-11(6-5-10)12-8-9/h7,10-12H,2-6,8H2,1H3
CC1=CC2CCCC(CC2)NC1
C01[X(C11H19N1)]
87
C1
218
CC1=CC2CCCC(CC2)NC1
C[C@@H]1CN[C@@H]2CCC[C@H](C1)CC2
C[C@@H]1CN[C@@H]2CCC[C@@H](CC2)C1
InChIKey=DCTMXMGHAJGSQN-GARJFASQSA-N
InChI=1S/C11H21N/c1-9-7-10-3-2-4-11(6-5-10)12-8-9/h9-12H,2-8H2,1H3/t9-,10-,11+/m0/s1
InChI=1/C11H21N/c1-9-7-10-3-2-4-11(6-5-10)12-8-9/h9-12H,2-8H2,1H3/t9-,10-,11+/m0/s1
4.817239529173D+02
-2.681557480417D+03
779.2339870862
-482.0120423
1-A
1988.7401
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|
-15.52943 -11.24639 -11.24530 -11.21919 -11.21511 -11.21066 -11.20907 -11.20831 -11.20675 -11.20555 -11.20462 -11.19664 -1.21018 -1.09152 -1.07975 -1.01600 -1.00179 -0.93637 -0.90645 -0.87736 -0.84025 -0.76046 -0.74254 -0.68678 -0.66188 -0.65133 -0.62886 -0.60757 -0.59532 -0.57527 -0.56745 -0.55625 -0.54373 -0.53901 -0.52668 -0.51668 -0.50750 -0.48793 -0.47072 -0.45175 -0.44936 -0.43122 -0.42889 -0.41884 -0.34227 -0.32430
|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|
0.19472 0.20966 0.24175 0.25196 0.26620 0.27075 0.28266 0.29413 0.30937 0.31581 0.32568 0.33191 0.34030 0.34470 0.35016 0.35753 0.35935 0.37558 0.37954 0.39916 0.40741 0.42642 0.42946 0.43362 0.44787 0.46885 0.47154 0.48040 0.48584 0.53356 0.54958 0.58583 0.62805 0.70077 0.71712 0.74838 0.75582 0.76813 0.77329 0.80203 0.81150 0.82628 0.83205 0.84310 0.87217 0.89062 0.90490 0.91091 0.93211 0.95136 0.95450 0.97967 0.98865 1.00579 1.02113 1.03633 1.04152 1.07589 1.07848 1.09528 1.10987 1.11362 1.13143 1.13810 1.14955 1.15481 1.16736 1.17547 1.17879 1.18819 1.19873 1.19968 1.21114 1.21841 1.23078 1.23558 1.24365 1.25223 1.26132 1.27219 1.28551 1.28938 1.29591 1.30188 1.33139 1.34688 1.40330 1.46115 1.48135 1.49808 1.51689 1.60006 1.64977 1.68519 1.69658 1.71190 1.71814 1.79807 1.84157 1.87436 1.89086 1.94064 1.99336 2.01174 2.03097 2.04755 2.05776 2.07357 2.10001 2.11174 2.16943 2.18219 2.19552 2.20321 2.20913 2.23194 2.25874 2.27665 2.29578 2.30790 2.33608 2.35361 2.37252 2.39035 2.41307 2.45746 2.48917 2.51815 2.52970 2.55835 2.58978 2.59862 2.61753 2.62647 2.63782 2.67211 2.69205 2.70137 2.72331 2.72839 2.74716 2.77240 2.81289 2.82852 2.85865 2.86659 2.88626 2.91688 2.95036 2.99532 3.02317 3.05642 3.07811 3.11833 3.13011 3.19370 3.21217 3.22540 3.34824 3.49022 4.43183 4.57939 4.60044 4.69697 4.72222 4.77701 4.86510 4.91465 4.98808 5.05468 5.11866 5.15875
14.12314
-0.0926 1.1294 0.2216
1.1547
|XX|YY|ZZ|XY|XZ|YZ|
-75.5303 -73.0326 -76.8288 -0.4097 0.4771 -2.0322
|XX|YY|ZZ|XY|XZ|YZ|
-0.3997 2.0980 -1.6982 -0.4097 0.4771 -2.0322
|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ|
-3.3328 6.9059 -3.1860 -2.0892 2.3644 0.1067 1.8127 6.8389 -4.7977 0.6598
|XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY|
-1612.7653 -676.2788 -462.4054 1.0465 7.1785 6.1108 -17.1871 -0.8518 -10.2079 -377.8632 -340.2334 -187.4023 -3.5727 -1.4160 -2.4933
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|
102.3971 132.5028 190.7769 222.2346 249.6748 272.7972 307.9367 332.2234 363.5353 375.4219 417.8582 429.7288 441.5409 519.6219 549.5993 623.2725 684.5924 753.9340 759.6948 816.4889 828.9835 864.5912 891.3187 929.0960 948.3276 983.3428 1004.4143 1017.9273 1045.5743 1081.6623 1105.3705 1116.2897 1142.7640 1167.6640 1186.7329 1197.8100 1239.1928 1257.3474 1261.9768 1300.3730 1317.6680 1361.1676 1377.1317 1391.6444 1412.1377 1428.2218 1463.8479 1490.0990 1499.9273 1506.0574 1518.6429 1533.5116 1537.1625 1543.1748 1545.2829 1557.8501 1569.8021 1585.4744 1627.9826 1629.9914 1632.3168 1643.5728 1645.3531 1649.2188 1656.1644 1672.2675 1681.7066 1894.9178 3104.4308 3120.3163 3172.0509 3183.1956 3183.8519 3196.3111 3201.6345 3208.5430 3208.8652 3211.8085 3220.9322 3224.2360 3228.2534 3244.2731 3262.1979 3281.9562 3308.6485 3333.6660 3799.1915
2.5785 2.0831 1.1432 2.5510 2.8120 2.5126 2.9684 2.5750 2.1309 2.7973 3.2857 3.2434 2.2271 1.9718 2.0180 2.0083 2.6933 2.3657 2.6715 2.9019 2.1375 2.3111 2.6204 1.5191 1.8046 2.0474 2.5182 1.9452 2.1581 1.7049 1.9600 1.7344 1.7723 1.8239 2.2316 1.7994 2.1422 2.1313 1.7438 2.0495 1.2198 1.2663 1.2371 1.3569 1.1291 1.1541 1.3545 1.3612 1.3042 1.2935 1.3872 1.5000 1.3732 1.4277 1.3355 1.4554 1.2739 1.5575 1.0542 1.0776 1.1014 1.0758 1.0912 1.0943 1.0943 1.1593 1.1900 6.8994 1.0837 1.0744 1.0793 1.0422 1.0654 1.0729 1.0834 1.0872 1.0864 1.0694 1.0824 1.1003 1.1000 1.0898 1.0969 1.0986 1.0890 1.0891 1.0760
0.0159 0.0215 0.0245 0.0742 0.1033 0.1102 0.1658 0.1675 0.1659 0.2323 0.3380 0.3529 0.2558 0.3137 0.3591 0.4597 0.7437 0.7923 0.9084 1.1398 0.8655 1.0179 1.2265 0.7726 0.9562 1.1664 1.4968 1.1876 1.3901 1.1752 1.4110 1.2734 1.3637 1.4651 1.8517 1.5211 1.9381 1.9852 1.6362 2.0419 1.2478 1.3823 1.3823 1.5484 1.3265 1.3871 1.7101 1.7807 1.7287 1.7287 1.8849 2.0783 1.9117 2.0031 1.8789 2.0810 1.8496 2.3067 1.6461 1.6869 1.7291 1.7122 1.7405 1.7536 1.7684 1.9101 1.9830 14.5963 6.1535 6.1634 6.3987 6.2223 6.3632 6.4582 6.5434 6.5946 6.5906 6.4999 6.6159 6.7394 6.7544 6.7585 6.8779 6.9723 7.0239 7.1313 9.1502
0.0129 0.2255 0.0476 2.1911 1.1992 0.2815 1.4353 0.9746 3.0277 0.9417 1.5210 1.7844 3.3200 5.4246 25.6131 2.8798 1.2297 9.0388 25.0117 0.2478 4.5135 3.5721 1.0645 6.3089 1.7845 9.0645 7.8533 1.4899 1.2861 5.8934 10.6299 0.1053 1.5832 1.3795 2.0453 0.4207 1.4750 9.2086 6.0569 19.6554 2.3638 3.3225 5.3373 2.5449 0.9126 7.0784 4.2180 1.6470 1.6866 17.2447 10.4898 20.8580 5.8840 3.3856 3.0489 3.8110 2.1850 6.5316 3.7347 2.8246 4.2675 3.9645 1.4603 5.6496 6.2982 13.8913 2.0730 0.9009 86.4501 81.3776 9.0216 53.1208 36.8994 20.2586 46.5882 69.1673 64.3136 137.0728 51.6685 52.4484 50.0426 61.6753 96.5233 14.7675 64.7462 22.7918 1.9346
0.3443 1.3386 0.0539 0.1932 1.3187 1.0851 1.4648 0.4375 0.7632 1.1414 2.4966 3.5039 1.7665 3.0369 0.8258 1.6692 9.6188 10.7857 9.0120 1.1768 1.8016 1.3164 2.8877 2.1604 2.5721 6.2749 3.2829 3.8674 3.0978 3.9449 4.1968 6.3783 6.3457 3.1812 7.3958 1.0240 4.6968 2.7049 1.7708 6.3332 0.3354 3.4112 2.1155 7.0500 8.4869 14.3020 9.7076 5.8109 1.9857 0.3817 3.7542 3.0076 1.2999 2.3524 6.4337 3.7409 10.3255 14.9639 14.6517 14.1314 4.1944 29.4826 13.8399 10.5450 7.7496 7.0046 2.3871 33.6386 83.3413 76.1435 18.0126 120.0850 63.6088 98.1762 25.8936 80.9117 87.9137 65.4661 277.5960 124.7291 66.6539 129.8231 69.7014 34.2487 133.5027 25.4694 78.0924
0.7497 0.7402 0.6581 0.1833 0.7451 0.7495 0.6812 0.2931 0.7189 0.3678 0.3929 0.3829 0.7330 0.7498 0.7437 0.1847 0.0333 0.0952 0.0435 0.0253 0.5240 0.7219 0.3263 0.4819 0.6480 0.4507 0.7466 0.5896 0.6069 0.5951 0.6444 0.7088 0.7491 0.7414 0.5432 0.6217 0.4502 0.4437 0.6490 0.7492 0.7382 0.6988 0.7407 0.7463 0.7397 0.7278 0.7409 0.7498 0.7491 0.5059 0.6844 0.4711 0.0897 0.4265 0.7150 0.7496 0.4899 0.6464 0.7451 0.7261 0.6926 0.7284 0.7351 0.6789 0.6547 0.4867 0.5828 0.2524 0.4783 0.2481 0.6051 0.0778 0.3188 0.7434 0.5867 0.5463 0.3680 0.4398 0.0267 0.6938 0.2941 0.2925 0.7464 0.7445 0.3077 0.4706 0.2824
0.8569 0.8507 0.7938 0.3098 0.8539 0.8568 0.8104 0.4533 0.8365 0.5378 0.5642 0.5538 0.8459 0.8570 0.8530 0.3118 0.0644 0.1738 0.0833 0.0493 0.6876 0.8385 0.4921 0.6504 0.7864 0.6213 0.8549 0.7418 0.7554 0.7461 0.7837 0.8296 0.8565 0.8515 0.7040 0.7667 0.6209 0.6146 0.7871 0.8566 0.8494 0.8227 0.8510 0.8547 0.8504 0.8425 0.8512 0.8570 0.8566 0.6719 0.8126 0.6404 0.1646 0.5980 0.8338 0.8569 0.6576 0.7853 0.8539 0.8414 0.8184 0.8429 0.8473 0.8088 0.7913 0.6548 0.7364 0.4031 0.6471 0.3976 0.7540 0.1444 0.4834 0.8528 0.7395 0.7066 0.5380 0.6110 0.0519 0.8192 0.4545 0.4526 0.8548 0.8535 0.4707 0.6400 0.4404
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
1190.65834 2267.17789 2571.40938
0.99998 -0.00690 -0.00144 0.00690 0.99998 0.00148 0.00143 -0.00149 1.00000
1
0.07274 0.03820 0.03368
1.51575 0.79603 0.70185
147.33 190.64 274.49 319.75 359.23 392.49 443.05 478.00 523.05 540.15 601.20 618.28 635.28 747.62 790.75 896.75 984.98 1084.74 1093.03 1174.75 1192.72 1243.95 1282.41 1336.76 1364.43 1414.81 1445.13 1464.57 1504.35 1556.27 1590.38 1606.09 1644.18 1680.01 1707.44 1723.38 1782.92 1809.04 1815.70 1870.95 1895.83 1958.42 1981.39 2002.27 2031.75 2054.89 2106.15 2143.92 2158.06 2166.88 2184.99 2206.38 2211.63 2220.28 2223.32 2241.40 2258.60 2281.14 2342.30 2345.19 2348.54 2364.73 2367.30 2372.86 2382.85 2406.02 2419.60 2726.36 4466.58 4489.44 4563.87 4579.91 4580.85 4598.78 4606.44 4616.38 4616.84 4621.08 4634.20 4638.96 4644.74 4667.79 4693.58 4722.00 4760.41 4796.40 5466.19
0.307970
0.318242
0.319186
0.273025
-481.704072
-481.693801
-481.692856
-481.739018
1.548281D-04
MUNgauss
RevisionA2.1
retrievium
29-Sep-2022
GDB_13 Smiles: CC1=CC2CCCC(CC2)NC1
RHF
6-31G(d)
(6D,10F)
C1
165.151750
|X|Y|Z|
33.793790 22.561571 18.376465
24.107716
11
|36.858105|
|12.586363|36.858105|
|7.733743|14.355437|36.858105|
|4.820377|7.301346|12.482699|36.858105|
|3.964100|5.598003|7.257664|12.183499|36.858105|
|3.203140|4.277674|4.926403|7.244218|12.380735|36.858105|
|3.216890|4.290296|4.474314|5.738594|7.196914|12.289867|36.858105|
|3.974609|5.608861|5.389865|6.247077|6.317984|7.248277|12.415366|36.858105|
|4.148643|5.831145|6.060483|7.291581|5.793048|6.012745|7.418630|12.436900|36.858105|
|4.143770|5.837252|7.537858|12.367279|7.298999|6.625874|6.198815|7.299631|12.428564|36.858105|
|5.002455|7.622247|6.413187|6.334896|6.656414|6.219673|7.928517|13.058301|7.615632|5.904234|53.358707|
|7.575400|12.563348|7.460238|5.806624|5.221412|4.476781|5.066139|7.506462|6.472468|5.320884|17.986531|36.858105|
|17.590198|8.800903|7.362083|4.648857|3.737924|2.987255|2.903408|3.446714|3.711757|3.934947|5.587917|5.499542|0.500000|
|17.502908|8.830125|5.953173|4.145056|3.428907|2.911768|3.021399|3.810914|4.063951|3.866734|6.234538|6.928153|0.301542|0.500000|
|17.507988|8.821998|6.009438|4.130553|3.675003|3.005551|3.023527|3.627356|3.575095|3.519309|6.405471|6.816204|0.301179|0.302947|0.500000|
|7.434793|9.372376|17.653394|8.722349|5.702021|4.052638|3.620785|4.147751|4.704841|5.943177|6.427425|5.480554|0.238550|0.157643|0.160437|0.500000|
|4.231243|5.656162|9.162631|17.539758|8.952830|5.913453|4.554444|4.672688|5.488155|9.128847|6.346027|4.452824|0.120470|0.101858|0.101810|0.239237|0.500000|
|3.494395|4.563410|5.929390|8.829475|17.511514|8.980742|5.404065|4.669624|4.480915|5.743346|6.618775|4.118833|0.094955|0.084049|0.091340|0.145066|0.241979|0.500000|
|4.337537|6.185874|7.213393|8.733140|17.685806|8.836382|6.582755|6.162907|5.159504|5.720843|10.594253|5.991645|0.110255|0.101722|0.115963|0.155137|0.184093|0.304737|0.500000|
|2.906139|3.760441|4.432395|6.681557|8.862632|17.550487|8.798684|5.949271|5.726644|6.879790|6.619818|3.798648|0.076918|0.074427|0.074846|0.105477|0.166741|0.217221|0.174140|0.500000|
|2.852919|3.644666|4.070915|5.404413|8.932506|17.526531|8.868806|5.523224|4.527497|4.823602|7.005433|3.835637|0.074364|0.072067|0.076301|0.096779|0.131933|0.224733|0.213975|0.307117|0.500000|
|2.803014|3.581844|3.748808|4.743803|5.462170|8.796261|17.511160|8.853464|6.698926|5.579301|7.758909|4.113473|0.071357|0.074643|0.072964|0.087440|0.110959|0.124405|0.135438|0.230178|0.197640|0.500000|
|3.026403|3.901759|3.904442|4.629745|5.975573|8.811009|17.511569|8.981067|5.488866|4.665292|10.146980|4.768629|0.075344|0.079008|0.081391|0.089621|0.105674|0.132133|0.169773|0.178737|0.232705|0.305340|0.500000|
|3.540980|4.615669|4.257436|4.636053|4.660540|5.402872|8.936270|17.416621|9.042304|5.471783|12.344361|6.341147|0.085227|0.097947|0.091296|0.095737|0.103199|0.102880|0.129232|0.131024|0.124999|0.221492|0.218196|0.500000|
|3.404643|4.400829|4.562847|5.454110|4.663294|5.245126|6.636325|8.966777|17.526228|8.902064|7.647875|4.856790|0.086491|0.094759|0.083223|0.105457|0.125612|0.106253|0.115059|0.148831|0.114188|0.194449|0.139338|0.230659|0.500000|
|4.785188|6.586010|6.186209|6.216215|4.782918|4.620102|5.467028|8.890139|17.571947|8.841838|9.639403|7.354372|0.115969|0.136674|0.110649|0.135348|0.135468|0.106782|0.125420|0.121358|0.102851|0.138231|0.124446|0.214659|0.306304|0.500000|
|4.172719|5.477892|7.001663|8.889398|5.421561|4.838827|4.614923|5.463227|8.916215|17.529594|6.443748|4.707006|0.113967|0.110766|0.095942|0.170083|0.226420|0.129345|0.125954|0.141820|0.105857|0.120475|0.103009|0.124929|0.206154|0.227580|0.500000|
|3.370995|4.443213|5.520359|8.866440|6.826011|7.201528|6.272781|6.232498|8.846947|17.560282|6.621889|4.213573|0.090360|0.088041|0.082223|0.130708|0.221564|0.160405|0.142439|0.246793|0.144492|0.170057|0.128816|0.136725|0.227403|0.176206|0.306033|0.500000|
|4.320194|5.826989|4.937512|4.877545|5.489673|5.478178|7.187905|9.429863|5.700796|4.574008|25.983210|9.435851|0.099510|0.111724|0.119301|0.108136|0.106569|0.118531|0.184112|0.119389|0.136541|0.148230|0.222790|0.230145|0.129193|0.149693|0.105790|0.111214|0.500000|
|7.303775|9.056115|5.837818|4.615539|4.460084|3.867970|4.294516|5.667054|4.768507|4.125813|12.714908|17.527381|0.145439|0.183950|0.216500|0.130253|0.104070|0.102271|0.148421|0.091255|0.096716|0.098582|0.119391|0.143057|0.106999|0.145262|0.103792|0.095656|0.247326|0.500000|
|6.813792|8.917018|5.952563|4.862987|4.235816|3.859699|4.522981|6.898535|6.557819|4.972952|12.169963|17.413640|0.140626|0.204351|0.164552|0.130794|0.108189|0.096041|0.126841|0.094784|0.092314|0.107823|0.117335|0.182026|0.142297|0.237614|0.128329|0.110333|0.201140|0.305795|0.500000|
481.723718
-2681.556864
1009.272272
-70.685211
-1261.246086
779.234043
-482.012043
2.000599
403FFFFFFFFFFFF1
417A48A800000001
411248CDE9BD37A8
41235AB600000000
4007FFFFFFFFFFF4
41B1EB6784FFFFFE