Version2.5
2022-10-01T03:38:20Z
10.1021/ja902302h
Gaussian16
RevisionB.01
SBUNGAY
12-Sep-2022
#N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2)
GDB_13 Smiles: CC1CC2(C)CCC(C#C)C12N
RHF
6-31G(d)
(6D,7F)
CC1CC2(C)CCC(C#C)C12N
C1[X(C11H17N)]
81
C1
214
CC1CC2(C)CCC(C#C)C12N
C#CC1CCC2(C1(N)C(C)C2)C
CC1CC2(C)CCC(C#C)C12N
InChIKey=GKFZJZCESWPKNI-UHFFFAOYSA-N
InChI=1S/C11H17N/c1-4-9-5-6-10(3)7-8(2)11(9,10)12/h1,8-9H,5-7,12H2,2-3H3
InChI=1/C11H17N/c1-4-9-5-6-10(3)7-8(2)11(9,10)12/h1,8-9H,5-7,12H2,2-3H3
CC1CC2(C)CCC(C#C)C12N
C01[X(C11H17N1)]
81
C1
214
CC1CC2(C)CCC(C#C)C12N
CC[C@@H]1CC[C@]2([C@]1(N)[C@@H](C)C2)C
CC[C@@H]1CC[C@]2(C)C[C@H](C)[C@]12N
InChIKey=FTDKRPKLDROGBM-ZDCRXTMVSA-N
InChI=1S/C11H21N/c1-4-9-5-6-10(3)7-8(2)11(9,10)12/h8-9H,4-7,12H2,1-3H3/t8-,9+,10+,11-/m0/s1
InChI=1/C11H21N/c1-4-9-5-6-10(3)7-8(2)11(9,10)12/h8-9H,4-7,12H2,1-3H3/t8-,9+,10+,11-/m0/s1
4.805272542097D+02
-2.625489238491D+03
752.5716992670
-480.7946058
1-A
1845.9426
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|
-15.53874 -11.25536 -11.24560 -11.22359 -11.22318 -11.21787 -11.21347 -11.21208 -11.21030 -11.20764 -11.20650 -11.20171 -1.21305 -1.12109 -1.07318 -1.03058 -0.99140 -0.94490 -0.92449 -0.85888 -0.82466 -0.77724 -0.72450 -0.69146 -0.66659 -0.65077 -0.63433 -0.61638 -0.58546 -0.57797 -0.57028 -0.55550 -0.54347 -0.52999 -0.50781 -0.49512 -0.48650 -0.48342 -0.45964 -0.44954 -0.41952 -0.41051 -0.37733 -0.37166 -0.36205
|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|
0.20678 0.22353 0.22765 0.25288 0.25626 0.26674 0.27644 0.28748 0.29382 0.30581 0.31310 0.32111 0.32768 0.33627 0.34310 0.35032 0.35427 0.36061 0.37106 0.38051 0.39639 0.40338 0.41681 0.43757 0.46271 0.47297 0.48861 0.50500 0.52148 0.54980 0.58330 0.65199 0.66376 0.70423 0.72522 0.73049 0.74993 0.78752 0.79854 0.80306 0.81225 0.84778 0.85932 0.87141 0.88227 0.89597 0.90811 0.91574 0.93658 0.96898 0.97551 0.98438 1.00537 1.00895 1.04127 1.05239 1.06124 1.07924 1.08831 1.09865 1.11514 1.12191 1.13892 1.14907 1.15739 1.16544 1.17351 1.17703 1.17818 1.18974 1.20744 1.20900 1.22922 1.24516 1.25109 1.25367 1.26058 1.27667 1.28135 1.29912 1.30898 1.31959 1.35868 1.38767 1.45216 1.49718 1.50887 1.53591 1.55807 1.58780 1.69803 1.73755 1.77527 1.80067 1.81518 1.82243 1.85131 1.86243 1.89453 1.94551 1.95717 1.97803 2.03411 2.04107 2.08553 2.09663 2.12570 2.14554 2.15651 2.17816 2.20379 2.24582 2.24780 2.27363 2.28684 2.30144 2.31165 2.33154 2.34677 2.36371 2.39247 2.41078 2.42950 2.46203 2.46585 2.49416 2.51247 2.53192 2.56135 2.58894 2.61551 2.64033 2.67325 2.68752 2.70356 2.72418 2.74923 2.77353 2.79692 2.81403 2.83922 2.86789 2.90742 2.91248 2.94351 2.99935 3.00753 3.03813 3.08250 3.09911 3.12670 3.17456 3.18216 3.24881 3.26091 3.35600 3.83820 4.28959 4.57034 4.65806 4.67426 4.72587 4.80033 4.83721 4.96470 5.02873 5.05827 5.32945 5.47773
15.47853
0.2154 -0.9888 -0.0043
1.0120
|XX|YY|ZZ|XY|XZ|YZ|
-72.7799 -74.5747 -73.7643 -1.9660 0.9778 -2.9712
|XX|YY|ZZ|XY|XZ|YZ|
0.9264 -0.8684 -0.0580 -1.9660 0.9778 -2.9712
|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ|
-12.3608 -2.5964 9.4437 8.2073 0.1316 -12.2583 -5.2092 -7.5174 4.5726 -1.6105
|XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY|
-1042.3456 -910.5555 -475.4457 -24.8214 70.0396 -2.3328 -0.9323 -5.1240 -23.6104 -344.6262 -261.6889 -226.6606 -19.3422 7.0941 -10.5204
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|
96.8481 133.6663 165.7304 200.5594 232.3618 235.1181 274.2547 285.0801 310.3617 323.3733 361.7229 383.5072 418.3945 449.9274 473.6801 533.4451 573.5972 621.6406 653.2175 684.4352 775.6486 790.0456 802.7977 862.8340 903.4778 948.4682 960.7367 964.6761 983.1142 1006.0263 1033.1073 1049.3057 1071.2805 1100.6725 1116.0411 1142.4440 1210.1086 1231.0953 1249.4613 1260.8828 1276.7564 1329.9088 1332.2234 1344.4463 1386.1653 1393.6713 1409.0461 1433.0534 1449.2887 1487.4218 1488.9127 1499.3443 1539.3127 1561.0320 1569.0619 1635.9165 1639.5659 1643.7915 1646.5937 1649.4936 1652.5241 1658.6480 1838.1854 2399.3391 3177.2095 3194.2726 3196.6942 3219.5209 3227.7674 3235.2499 3237.8125 3246.0185 3249.9726 3256.0784 3266.7013 3284.0092 3289.0104 3330.8198 3661.7034 3721.3826 3807.9786
3.2653 2.6354 2.1605 1.5953 2.0847 2.6403 2.3942 2.7118 1.1356 1.0731 2.4627 2.3817 3.5853 3.5356 2.5161 2.8074 2.7558 3.6747 3.2597 3.2794 2.5456 1.3387 1.3271 2.6999 2.5178 1.9077 1.7378 1.5524 1.9817 2.1082 2.1531 1.7747 1.4921 1.6361 1.6759 1.5243 2.0691 1.9207 2.1361 2.0838 1.8349 1.8364 1.5968 1.7559 1.9995 1.5161 1.7163 1.5306 1.6329 1.5260 1.4884 1.6338 1.3740 1.2777 1.3671 1.0873 1.0499 1.0772 1.0756 1.0758 1.0517 1.0976 1.0972 5.7363 1.0784 1.0411 1.0473 1.0610 1.0645 1.0761 1.0996 1.0858 1.0938 1.0996 1.1028 1.1044 1.1072 1.0940 1.1684 1.0521 1.0918
0.0180 0.0277 0.0350 0.0378 0.0663 0.0860 0.1061 0.1298 0.0644 0.0661 0.1899 0.2064 0.3698 0.4217 0.3326 0.4707 0.5342 0.8367 0.8195 0.9051 0.9023 0.4923 0.5039 1.1843 1.2109 1.0111 0.9450 0.8512 1.1285 1.2571 1.3540 1.1513 1.0089 1.1679 1.2299 1.1722 1.7851 1.7151 1.9648 1.9519 1.7623 1.9137 1.6697 1.8699 2.2636 1.7350 2.0077 1.8519 2.0208 1.9891 1.9440 2.1639 1.9182 1.8344 1.9830 1.7144 1.6628 1.7149 1.7182 1.7245 1.6921 1.7792 2.1842 19.4566 6.4141 6.2587 6.3058 6.4797 6.5343 6.6361 6.7918 6.7409 6.8068 6.8686 6.9340 7.0173 7.0570 7.1509 9.2302 8.5847 9.3283
0.0022 0.0449 0.1906 0.5058 0.2771 1.1762 3.2067 3.2502 1.8637 50.0938 1.3122 0.5849 9.5207 0.2885 1.3652 3.3186 1.4126 0.4717 6.3105 6.0557 5.3048 47.5586 48.7982 17.5625 10.7256 2.9153 38.1004 61.6935 0.7715 15.8766 11.9692 4.7252 9.2508 12.8366 11.4475 2.8023 4.0615 9.5573 6.9544 2.0322 9.8598 4.6903 6.3148 2.2434 0.4442 2.9685 2.3938 3.8091 0.2687 2.0579 2.9341 1.8982 2.2781 1.3206 4.7383 0.5607 2.0862 5.2355 6.1262 0.2740 4.5945 1.2440 44.7214 1.4925 22.9285 40.4824 59.9676 21.3169 60.0469 20.0873 52.6921 21.9368 32.7313 58.2785 39.8114 19.6705 57.7860 21.0807 57.8975 0.1577 0.2666
1.9266 1.3131 2.8028 3.3715 1.0732 0.6364 0.7789 3.3424 0.2084 1.8608 1.5394 1.3768 3.4048 1.3953 1.4553 3.5277 1.6825 11.8605 2.7944 8.7059 11.1401 2.2395 4.2535 2.9958 7.3794 4.7424 3.6403 4.6484 7.0584 4.2015 2.3467 7.1740 4.9408 8.3197 7.6642 5.1210 4.1570 2.8240 4.4739 1.4367 2.0914 4.2888 4.0027 4.6289 4.8559 7.5553 2.3062 1.4368 1.8530 3.6570 1.0888 3.1770 5.0320 3.3976 0.9069 16.8720 21.5421 10.5524 6.6884 13.7868 8.4108 8.7929 5.9343 113.3192 42.7975 4.4491 175.0477 55.1494 127.7601 29.1666 109.7702 140.3184 81.9729 87.3567 51.2614 52.8565 64.8354 28.8437 35.1653 96.0995 59.2543
0.7470 0.7187 0.6105 0.7399 0.7008 0.7004 0.5132 0.7161 0.4053 0.7498 0.3995 0.7397 0.7259 0.7004 0.2730 0.7161 0.3152 0.0961 0.3916 0.1648 0.0771 0.7495 0.4947 0.5233 0.3624 0.7431 0.6692 0.2878 0.3625 0.6734 0.4658 0.7219 0.6340 0.7301 0.7247 0.7351 0.7482 0.5519 0.6641 0.6642 0.5751 0.7496 0.6287 0.6670 0.6957 0.7476 0.6144 0.6994 0.7359 0.6407 0.4340 0.3254 0.6762 0.6854 0.7500 0.7496 0.6783 0.7458 0.7463 0.7218 0.7348 0.7382 0.6228 0.2550 0.7372 0.7242 0.0201 0.4334 0.0730 0.7170 0.6192 0.1861 0.3714 0.2703 0.7351 0.7492 0.7468 0.6251 0.2738 0.1392 0.7200
0.8552 0.8364 0.7581 0.8505 0.8241 0.8238 0.6783 0.8346 0.5769 0.8570 0.5710 0.8503 0.8412 0.8238 0.4289 0.8345 0.4793 0.1753 0.5628 0.2830 0.1432 0.8568 0.6619 0.6870 0.5320 0.8526 0.8018 0.4470 0.5321 0.8048 0.6356 0.8385 0.7760 0.8440 0.8404 0.8473 0.8560 0.7112 0.7981 0.7982 0.7302 0.8569 0.7720 0.8002 0.8206 0.8556 0.7611 0.8231 0.8479 0.7810 0.6053 0.4910 0.8068 0.8134 0.8571 0.8569 0.8084 0.8544 0.8547 0.8384 0.8472 0.8494 0.7676 0.4064 0.8488 0.8400 0.0394 0.6047 0.1361 0.8352 0.7648 0.3138 0.5417 0.4255 0.8473 0.8566 0.8550 0.7693 0.4298 0.2443 0.8372
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
1509.69069 1837.06936 2313.36516
0.99805 0.06236 -0.00257 -0.06237 0.99803 -0.00739 0.00210 0.00754 0.99997
1
0.05737 0.04715 0.03744
1.19544 0.98240 0.78014
139.34 192.32 238.45 288.56 334.32 338.28 394.59 410.17 446.54 465.26 520.44 551.78 601.98 647.35 681.52 767.51 825.28 894.40 939.83 984.75 1115.99 1136.70 1155.05 1241.43 1299.90 1364.63 1382.29 1387.95 1414.48 1447.45 1486.41 1509.72 1541.33 1583.62 1605.73 1643.72 1741.08 1771.27 1797.70 1814.13 1836.97 1913.44 1916.77 1934.36 1994.38 2005.18 2027.30 2061.84 2085.20 2140.07 2142.21 2157.22 2214.73 2245.98 2257.53 2353.72 2358.97 2365.05 2369.08 2373.25 2377.61 2386.42 2644.74 3452.11 4571.30 4595.85 4599.33 4632.17 4644.04 4654.80 4658.49 4670.30 4675.99 4684.77 4700.05 4724.96 4732.15 4792.31 5268.37 5354.24 5478.83
0.277342
0.288632
0.289576
0.241626
-480.517264
-480.505974
-480.505030
-480.552980
1.608251D-04
MUNgauss
RevisionA2.1
retrievium
01-Oct-2022
GDB_13 Smiles: CC1CC2(C)CCC(C#C)C12N
RHF
6-31G(d)
(6D,10F)
C1
163.136100
|X|Y|Z|
28.681749 25.533192 19.270896
24.165969
7
|36.858105|
|12.510975|36.858105|
|7.101307|12.338891|36.858105|
|5.291981|8.751674|12.239996|36.858105|
|4.127479|6.157333|7.424120|12.480093|36.858105|
|4.097028|5.523140|7.145328|12.325893|7.465560|36.858105|
|4.052600|5.091217|5.379761|7.839453|5.426279|12.415379|36.858105|
|5.653171|6.993852|6.207148|7.750702|5.054718|7.856965|12.337025|36.858105|
|5.897505|6.149589|5.863226|5.874280|4.018643|6.240082|7.728636|12.904049|36.858105|
|5.186120|4.911317|4.901130|4.550105|3.335033|4.884413|5.499251|7.156148|16.033209|36.858105|
|6.994447|12.252844|8.803514|12.186774|7.270972|7.607950|7.911530|12.198524|7.300941|5.139421|36.858105|
|5.270143|7.364880|5.539043|7.419162|6.469249|5.555498|6.277605|7.923761|5.104518|3.898598|13.120076|53.358707|
|17.647205|8.737925|6.475783|4.912406|3.715132|4.129722|4.174807|5.913869|7.265824|6.849481|6.206471|6.249685|0.500000|
|17.525406|8.855386|6.279325|4.510201|3.761032|3.539808|3.378615|4.335079|4.560931|4.264835|5.284814|5.810688|0.301821|0.500000|
|17.511478|8.812644|5.321430|4.523305|3.714942|3.621869|3.771041|5.293759|5.234275|4.581900|6.321992|7.393182|0.301708|0.302228|0.500000|
|9.003233|17.505978|8.904886|7.336184|6.432308|4.675873|4.278564|5.360904|4.601644|3.840079|9.011664|9.930723|0.174074|0.220154|0.213301|0.500000|
|5.816375|8.469624|17.551347|8.432383|7.067665|5.600605|4.242537|4.604513|4.424342|3.931020|6.164762|6.196019|0.144522|0.161009|0.125959|0.218458|0.500000|
|6.652545|8.661309|17.591515|8.615400|5.524102|6.938726|5.347926|6.138913|6.796526|6.028583|6.989386|6.253742|0.194719|0.164047|0.137234|0.174096|0.300441|0.500000|
|3.581861|4.964633|6.527090|8.844712|17.537793|6.761832|4.668768|4.193290|3.566315|3.074086|5.382082|6.454485|0.091894|0.093671|0.088752|0.141333|0.191943|0.144555|0.500000|
|3.588683|5.005542|5.440378|8.779773|17.551834|6.843929|5.546221|4.859988|3.729171|3.086554|6.460083|9.160993|0.091044|0.090084|0.093384|0.144772|0.140657|0.122438|0.301239|0.500000|
|4.334384|6.479032|6.959824|8.721375|17.529974|5.429778|4.390007|4.451763|3.641235|3.075634|6.652380|8.659416|0.103724|0.112817|0.109530|0.217166|0.200201|0.140090|0.302716|0.300950|0.500000|
|3.382465|4.404864|5.517513|8.655555|7.402590|17.554902|8.728824|5.651341|4.646865|3.870243|5.700452|6.499245|0.093381|0.083797|0.085001|0.110628|0.133200|0.145640|0.205589|0.206886|0.144966|0.500000|
|4.009614|5.077035|7.033204|8.722409|5.750450|17.557497|8.789929|6.656304|6.467788|5.457050|6.061099|6.029715|0.117060|0.097987|0.096162|0.117086|0.156196|0.222346|0.157710|0.141474|0.125825|0.303124|0.500000|
|3.614878|4.525541|4.556929|6.737025|5.433226|8.816109|17.582241|8.878620|5.655784|4.295680|7.056203|9.327688|0.100020|0.085037|0.096751|0.112119|0.104574|0.119838|0.126933|0.170505|0.122779|0.219167|0.174075|0.500000|
|3.524052|4.120249|4.391290|5.619270|4.231826|8.642120|17.581872|8.660387|7.275546|5.679290|5.616218|6.420272|0.104203|0.083254|0.091786|0.097467|0.099995|0.128192|0.106970|0.119914|0.098373|0.195982|0.216926|0.301072|0.500000|
|5.063544|5.686962|4.742725|5.646573|4.224012|5.644254|8.726405|17.568293|9.199532|6.061378|8.752077|10.688381|0.145154|0.109283|0.143904|0.130552|0.104390|0.128746|0.098237|0.117908|0.107475|0.125763|0.136065|0.220810|0.199223|0.500000|
|4.430147|4.044113|4.111477|3.727972|2.871925|3.985899|4.294212|5.123080|8.485761|18.025515|4.039157|4.378611|0.161057|0.107064|0.109973|0.091381|0.096333|0.140415|0.075197|0.074010|0.074502|0.091789|0.125775|0.097449|0.126144|0.127478|0.500000|
|5.395330|6.563482|4.697649|5.562134|4.867478|4.494480|5.276099|7.133447|4.933923|3.842633|9.367445|25.845287|0.130326|0.119755|0.168988|0.180196|0.109383|0.113203|0.106097|0.138541|0.137517|0.108305|0.105250|0.156543|0.117607|0.227195|0.088798|0.500000|
|4.916825|6.948189|5.344739|6.854044|7.132470|4.884167|4.994165|5.767760|4.175885|3.350924|9.352036|25.894012|0.115040|0.116656|0.139959|0.224130|0.129738|0.118823|0.141217|0.205998|0.219516|0.122406|0.110420|0.150689|0.108714|0.154744|0.078991|0.328959|0.500000|
480.526701
-2625.485690
981.498745
-69.906116
-1233.366359
752.571753
-480.794606
2.000558
4030000000000002
4183DC964FFFFFFD
411C3F69B05B05AC
40C1E60000000001
C028000000000000
410AFA8FFFFFFFFE