Version2.5
2022-09-29T14:23:00Z
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: CC1CC2=C(C)C(C)CC2(N)C1
RHF
6-31G(d)
(6D,7F)
CC1CC2=C(C)C(C)CC2(N)C1
C1[X(C11H19N)]
87
C1
218
CC1CC2=C(C)C(C)CC2(N)C1
CC1CC2=C(C)C(CC2(C1)N)C
CC1CC2=C(C)C(C)CC2(N)C1
InChIKey=JMJCFDSZRASGJL-UHFFFAOYSA-N
InChI=1S/C11H19N/c1-7-4-10-9(3)8(2)6-11(10,12)5-7/h7-8H,4-6,12H2,1-3H3
InChI=1/C11H19N/c1-7-4-10-9(3)8(2)6-11(10,12)5-7/h7-8H,4-6,12H2,1-3H3
CC1CC2=C(C)C(C)CC2(N)C1
C01[X(C11H19N1)]
87
C1
218
CC1CC2=C(C)C(C)CC2(N)C1
C[C@H]1C[C@H]2[C@](C1)(N)C[C@@H]([C@H]2C)C
C[C@H]1C[C@@H]2[C@H](C)[C@@H](C)C[C@]2(N)C1
InChIKey=RTUYNLKLLDCHQM-FBDQPXRJSA-N
InChI=1S/C11H21N/c1-7-4-10-9(3)8(2)6-11(10,12)5-7/h7-10H,4-6,12H2,1-3H3/t7-,8-,9+,10+,11+/m0/s1
InChI=1/C11H21N/c1-7-4-10-9(3)8(2)6-11(10,12)5-7/h7-10H,4-6,12H2,1-3H3/t7-,8-,9+,10+,11+/m0/s1
4.817868398500D+02
-2.649018286664D+03
762.9610690800
-482.0438217
1-A
2219.3978
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|
-15.53115 -11.24375 -11.22386 -11.21655 -11.21632 -11.21461 -11.21079 -11.20919 -11.20822 -11.20606 -11.20487 -11.19578 -1.20242 -1.11550 -1.07874 -1.00958 -0.98584 -0.94929 -0.92533 -0.88304 -0.83902 -0.76332 -0.75055 -0.67932 -0.65088 -0.63653 -0.62066 -0.61225 -0.58978 -0.57408 -0.56702 -0.55483 -0.54888 -0.54049 -0.53396 -0.51697 -0.49700 -0.49617 -0.47851 -0.45530 -0.45192 -0.44428 -0.43858 -0.42339 -0.37153 -0.32307
|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|
0.18908 0.21289 0.24613 0.25169 0.26546 0.27143 0.28989 0.29641 0.30101 0.31193 0.31627 0.32601 0.32986 0.33715 0.33986 0.34847 0.35916 0.37000 0.37484 0.38156 0.39412 0.41052 0.43168 0.44120 0.44358 0.44510 0.46725 0.48321 0.50833 0.53349 0.55570 0.59184 0.67456 0.70823 0.72795 0.74015 0.74315 0.74727 0.76945 0.78910 0.79948 0.81935 0.82659 0.83330 0.85024 0.87006 0.89588 0.91820 0.93325 0.94247 0.94875 0.95824 0.98480 0.99339 1.01670 1.02729 1.03906 1.06039 1.07289 1.09526 1.10612 1.12269 1.12862 1.13226 1.14552 1.15809 1.16454 1.16874 1.17754 1.18097 1.19347 1.20070 1.20917 1.21443 1.21971 1.23230 1.23517 1.24939 1.25895 1.26856 1.27565 1.28103 1.29059 1.30290 1.31608 1.34735 1.36084 1.41672 1.42723 1.47123 1.48453 1.54502 1.58858 1.66198 1.71129 1.76217 1.77582 1.81713 1.82171 1.88582 1.91258 1.94366 1.98139 2.01898 2.04636 2.07202 2.08183 2.11111 2.12055 2.13335 2.14540 2.16594 2.19522 2.20945 2.22703 2.25824 2.26551 2.27886 2.29782 2.32175 2.32713 2.36240 2.38418 2.39924 2.42991 2.44489 2.45325 2.48434 2.49038 2.51935 2.55563 2.56770 2.59762 2.62139 2.64709 2.67003 2.67945 2.69407 2.72076 2.73965 2.74838 2.77402 2.78976 2.82957 2.84621 2.88678 2.90810 2.92473 2.96194 2.99319 3.00331 3.02819 3.07372 3.09963 3.11283 3.17904 3.20653 3.23168 3.39196 3.58074 4.29486 4.57157 4.61751 4.65044 4.73336 4.76010 4.83469 4.85922 5.01280 5.08988 5.19005 5.24688
13.93620
-1.0685 -0.4884 0.5171
1.2836
|XX|YY|ZZ|XY|XZ|YZ|
-77.5324 -72.2667 -77.1399 0.1836 1.7823 0.5241
|XX|YY|ZZ|XY|XZ|YZ|
-1.8861 3.3796 -1.4936 0.1836 1.7823 0.5241
|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ|
-7.0360 -12.6034 -1.3946 2.4931 1.6232 3.7303 -3.5249 -2.0070 -4.9103 -2.0191
|XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY|
-2020.5628 -735.2418 -309.6894 -11.0870 2.9496 -6.6442 17.7918 3.3872 7.7484 -453.8315 -388.3246 -179.6767 -4.3622 -0.5341 3.1145
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|
58.9679 101.1833 112.4756 161.3043 197.3619 223.6311 258.1636 271.7919 291.1302 311.6837 339.1027 370.6400 397.7598 408.0017 433.1584 503.0478 565.4411 604.1578 628.3682 683.1615 734.2165 786.5080 843.9691 890.1611 933.5831 962.6156 985.9206 989.1364 1003.2049 1025.2200 1046.4785 1100.7425 1105.7237 1118.1644 1144.7338 1160.9384 1190.4333 1208.5447 1215.1426 1234.4119 1262.8956 1299.4372 1323.3636 1343.7221 1359.0178 1397.8904 1425.2149 1437.9381 1450.9842 1473.5066 1488.6791 1494.7502 1503.9246 1517.4193 1558.9951 1560.2820 1568.4903 1626.9062 1629.3365 1634.2234 1635.3775 1640.3667 1642.8634 1644.0941 1647.2222 1652.6396 1827.9663 1935.3793 3175.3919 3190.8333 3191.6561 3196.4996 3199.9836 3212.0849 3214.9169 3220.0628 3234.8790 3242.4728 3246.6883 3253.9716 3256.8056 3257.5936 3261.5105 3279.2914 3282.8862 3715.1093 3803.3706
2.7559 2.6175 2.5379 1.0866 2.7654 1.8796 1.2388 1.9833 1.1551 3.1247 1.1839 2.3698 2.0884 2.2362 1.8288 2.5282 2.9590 3.9576 3.1793 3.0893 4.1724 3.2606 3.3465 2.3749 2.2755 1.6640 1.4207 1.6060 1.6804 1.9060 2.4405 1.6101 1.7007 1.6065 1.6900 1.8755 1.8477 1.9386 1.6878 1.9375 2.1365 1.8360 1.2881 1.7108 1.4462 1.8202 1.3799 1.7409 1.5800 1.6790 1.4438 1.6543 1.6009 1.7410 1.2672 1.2805 1.3242 1.0630 1.0792 1.0765 1.0716 1.0633 1.0616 1.0670 1.0521 1.0569 1.0994 9.6963 1.0835 1.0400 1.0458 1.0376 1.0717 1.0641 1.0640 1.0680 1.1008 1.1043 1.1040 1.1041 1.1032 1.1025 1.1024 1.0997 1.1011 1.0506 1.0935
0.0056 0.0158 0.0189 0.0167 0.0635 0.0554 0.0486 0.0863 0.0577 0.1789 0.0802 0.1918 0.1947 0.2193 0.2022 0.3769 0.5574 0.8511 0.7396 0.8495 1.3252 1.1884 1.4044 1.1087 1.1685 0.9085 0.8136 0.9258 0.9964 1.1804 1.5747 1.1494 1.2251 1.1835 1.3048 1.4893 1.5427 1.6682 1.4683 1.7394 2.0077 1.8266 1.3291 1.8200 1.5737 2.0956 1.6514 2.1208 1.9599 2.1479 1.8852 2.1777 2.1333 2.3619 1.8146 1.8366 1.9195 1.6576 1.6880 1.6939 1.6885 1.6857 1.6881 1.6994 1.6820 1.7007 2.1643 21.3987 6.4368 6.2389 6.2769 6.2461 6.4659 6.4687 6.4793 6.5245 6.7871 6.8404 6.8563 6.8878 6.8940 6.8935 6.9092 6.9674 6.9921 8.5437 9.3198
0.0860 0.2911 0.0915 0.1026 1.2662 0.6258 1.4266 1.1710 1.2272 1.1424 31.7992 8.1500 2.1990 8.6286 1.7391 3.2950 2.1274 0.7123 0.6053 0.3473 5.4849 2.9672 0.1556 0.9981 10.8481 64.5382 56.2461 2.6830 6.5370 3.7929 5.3692 0.1163 4.3292 2.0433 3.4898 5.4372 2.8850 23.7435 1.4047 3.9515 5.6790 4.1135 1.9408 5.1254 2.3401 7.6312 5.7765 5.8415 1.9486 0.5803 3.4664 1.5029 16.1409 5.9760 1.9463 4.2810 1.7611 2.4438 5.4656 1.6633 2.9861 2.7369 1.0140 2.8115 3.1999 1.1776 35.8569 1.3750 28.3260 54.1954 27.7662 43.9125 16.0266 26.7719 81.4644 33.4237 34.2920 28.4151 58.6085 1.1271 40.0325 86.7753 90.8004 30.1610 54.6847 0.6545 0.1352
0.1203 0.1441 0.6729 0.1469 0.2696 0.1594 0.1472 0.7663 0.2370 3.0134 1.6963 0.9794 0.6622 0.9989 0.7213 2.5982 2.7364 6.3750 10.2600 6.2434 3.5237 7.1782 9.8786 5.9819 3.8332 3.1784 3.0247 1.4985 4.5556 4.3838 4.6520 4.1828 10.7067 4.1054 2.4125 9.1310 5.9541 1.8617 3.8624 2.1996 3.7598 4.4233 2.0834 6.6860 2.7608 0.8923 5.3525 3.5390 2.3426 5.5722 11.5166 6.3033 1.5112 0.5396 3.7804 1.3695 8.5861 9.2440 12.9941 16.9719 22.8379 4.9592 37.3700 8.4096 15.7040 11.9749 5.4261 78.2618 64.8820 90.3610 87.0730 116.6046 58.0744 29.4736 7.6656 318.6927 89.5556 26.9739 91.0465 125.3146 81.7501 80.2771 50.6036 64.6932 32.9815 97.7222 61.6159
0.6756 0.5747 0.7441 0.7380 0.7227 0.7133 0.6667 0.4813 0.5569 0.2972 0.7426 0.7030 0.5068 0.1706 0.5976 0.1653 0.5338 0.2425 0.2514 0.2394 0.4689 0.1236 0.0922 0.1982 0.3834 0.7465 0.5838 0.7325 0.6997 0.7166 0.7499 0.7325 0.5591 0.6784 0.7441 0.7429 0.6597 0.4648 0.7379 0.5464 0.7135 0.7101 0.6447 0.7486 0.7263 0.4864 0.7126 0.5635 0.5840 0.5180 0.6247 0.5378 0.4647 0.7241 0.7122 0.7391 0.5042 0.7474 0.7000 0.7210 0.6758 0.6637 0.7368 0.6557 0.6334 0.7446 0.6832 0.2821 0.6084 0.1174 0.1209 0.0374 0.3600 0.3606 0.7199 0.0113 0.7321 0.7489 0.7442 0.7055 0.7431 0.5144 0.4700 0.7186 0.6964 0.1399 0.7474
0.8064 0.7299 0.8533 0.8492 0.8391 0.8327 0.8000 0.6498 0.7154 0.4582 0.8523 0.8256 0.6727 0.2915 0.7481 0.2837 0.6960 0.3903 0.4018 0.3864 0.6384 0.2199 0.1688 0.3308 0.5543 0.8548 0.7372 0.8456 0.8233 0.8349 0.8571 0.8456 0.7172 0.8084 0.8533 0.8525 0.7949 0.6347 0.8492 0.7067 0.8328 0.8305 0.7840 0.8562 0.8414 0.6545 0.8322 0.7208 0.7374 0.6825 0.7690 0.6994 0.6345 0.8400 0.8319 0.8500 0.6704 0.8554 0.8235 0.8379 0.8066 0.7978 0.8485 0.7921 0.7756 0.8536 0.8118 0.4401 0.7565 0.2102 0.2157 0.0721 0.5294 0.5301 0.8372 0.0224 0.8453 0.8564 0.8534 0.8273 0.8526 0.6794 0.6395 0.8363 0.8210 0.2455 0.8554
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
1103.50979 2554.94384 3118.75149
1.00000 0.00090 0.00212 -0.00089 0.99999 -0.00348 -0.00212 0.00347 0.99999
1
0.07849 0.03390 0.02777
1.63546 0.70637 0.57867
84.84 145.58 161.83 232.08 283.96 321.76 371.44 391.05 418.87 448.44 487.89 533.27 572.29 587.02 623.22 723.77 813.54 869.25 904.08 982.92 1056.37 1131.61 1214.28 1280.74 1343.22 1384.99 1418.52 1423.15 1443.39 1475.06 1505.65 1583.72 1590.89 1608.79 1647.02 1670.33 1712.77 1738.83 1748.32 1776.04 1817.03 1869.60 1904.02 1933.32 1955.32 2011.25 2050.57 2068.87 2087.64 2120.05 2141.88 2150.61 2163.81 2183.23 2243.05 2244.90 2256.71 2340.76 2344.25 2351.28 2352.94 2360.12 2363.71 2365.48 2369.99 2377.78 2630.04 2784.58 4568.68 4590.90 4592.08 4599.05 4604.06 4621.47 4625.55 4632.95 4654.27 4665.20 4671.26 4681.74 4685.82 4686.95 4692.59 4718.17 4723.34 5345.21 5472.20
0.303040
0.314935
0.315879
0.265862
-481.740782
-481.728887
-481.727943
-481.777960
1.677578D-04
MUNgauss
RevisionA2.1
retrievium
29-Sep-2022
GDB_13 Smiles: CC1CC2=C(C)C(C)CC2(N)C1
RHF
6-31G(d)
(6D,10F)
C1
165.151750
|X|Y|Z|
23.787984 37.642193 15.381558
23.970530
8
|36.858105|
|12.463765|36.858105|
|7.413765|12.197496|36.858105|
|5.267851|7.908583|12.693546|36.858105|
|3.867892|5.224204|7.266373|14.428342|36.858105|
|3.241418|4.127440|5.710348|7.515992|12.686140|36.858105|
|3.313089|4.239667|4.963340|8.114132|12.491746|7.222114|36.858105|
|2.828338|3.364463|3.927547|5.603085|7.442450|5.763494|12.416390|36.858105|
|3.831386|4.968387|5.124211|7.981425|7.899475|4.957638|12.257638|7.357289|36.858105|
|5.474414|7.705888|7.773723|12.650344|8.047493|4.974098|7.711059|5.506847|12.312126|36.858105|
|5.473260|6.189813|6.310975|7.859244|5.748219|4.064139|5.623457|4.967056|7.472946|13.001644|53.358707|
|7.379384|12.208832|7.635195|8.085460|5.555837|4.027760|5.108332|3.870636|7.183326|12.387059|10.689011|36.858105|
|17.523975|8.783491|6.779368|4.606046|3.534328|3.115378|2.969721|2.581029|3.270635|4.408392|6.005809|5.405353|0.500000|
|17.528643|8.777686|5.416793|4.298013|3.326895|2.821160|2.976179|2.556818|3.507721|4.709956|6.351113|6.675243|0.301713|0.500000|
|17.571550|8.805876|6.726380|5.216081|3.841550|3.174558|3.357502|2.954084|3.912408|5.693952|8.946317|6.749096|0.300753|0.300737|0.500000|
|8.950627|17.542352|8.784267|6.236376|4.632639|3.895385|3.807287|3.015553|4.312002|5.820599|6.325656|8.809692|0.213369|0.215044|0.174228|0.500000|
|5.919685|8.609482|17.563360|8.782996|6.558207|6.054315|4.428743|3.546886|4.297380|5.659171|6.359132|5.764720|0.167081|0.128629|0.143692|0.227150|0.500000|
|7.432342|8.712570|17.543718|8.910721|5.949967|4.983940|4.327850|3.706605|4.416144|6.461787|8.670134|6.016968|0.201790|0.145567|0.210867|0.179323|0.302559|0.500000|
|2.891351|3.500009|4.680914|5.914991|8.857190|17.523720|6.404146|6.129384|4.386064|4.308384|5.147485|3.450455|0.077731|0.070383|0.080543|0.090700|0.133455|0.122252|0.500000|
|2.901820|3.673828|4.664310|5.848886|8.877853|17.515479|6.589299|5.183748|4.589332|4.318076|4.750379|3.672851|0.077503|0.071945|0.077848|0.100124|0.140045|0.111883|0.302767|0.500000|
|3.437709|4.353337|6.377486|7.031371|8.856539|17.579256|5.371969|4.456281|4.203952|4.556988|5.211173|3.931419|0.094565|0.081879|0.091928|0.116135|0.210917|0.155373|0.302055|0.300886|0.500000|
|2.937905|3.727622|4.206220|6.102573|8.876317|6.704733|17.495545|8.957364|8.744352|5.767714|5.910490|4.411675|0.074177|0.074850|0.080975|0.097414|0.109907|0.101203|0.163071|0.198456|0.138744|0.500000|
|2.985122|3.456796|4.077039|5.690145|6.732625|5.180177|8.742915|17.536574|6.706879|5.738352|7.914656|3.923082|0.075464|0.074131|0.089072|0.083877|0.099426|0.111542|0.155760|0.123139|0.117885|0.173747|0.500000|
|2.558523|2.983790|3.313894|4.463983|5.448407|4.448755|8.770158|17.538170|6.646894|4.725766|5.935518|3.505146|0.064695|0.065610|0.074176|0.075293|0.083760|0.087091|0.128949|0.117783|0.100040|0.215021|0.301212|0.500000|
|2.573640|3.029047|3.609892|4.873557|6.720353|6.236233|8.740169|17.544827|5.394418|4.428954|5.506393|3.324068|0.066664|0.064597|0.073958|0.076913|0.094071|0.095612|0.206106|0.158297|0.130451|0.213661|0.301867|0.302075|0.500000|
|3.643612|4.774978|4.602083|6.422749|6.395645|4.446808|8.780161|5.609745|17.558670|8.752435|7.674502|7.083558|0.086696|0.095692|0.099669|0.121887|0.111851|0.107742|0.107190|0.121389|0.107056|0.230047|0.137899|0.150320|0.124535|0.500000|
|3.436875|4.136996|4.170471|5.819851|5.769435|4.048382|8.622497|7.197063|17.539611|8.657888|9.801360|5.762244|0.081875|0.089185|0.100379|0.100143|0.098348|0.105641|0.105055|0.104886|0.097077|0.187668|0.192998|0.204561|0.142542|0.303101|0.500000|
|4.941371|5.253408|4.903207|5.761809|4.599107|3.416929|4.835130|4.412603|6.768117|9.314780|25.847126|7.057648|0.110236|0.125196|0.164510|0.114902|0.106835|0.136066|0.089306|0.084341|0.089331|0.108632|0.140362|0.114201|0.100010|0.150474|0.204240|0.500000|
|4.424259|4.920250|5.517157|7.181353|5.904209|4.239556|5.953397|5.852786|6.980993|9.304546|25.872520|5.749227|0.105219|0.105800|0.144694|0.108330|0.119187|0.160960|0.114296|0.099357|0.108456|0.123897|0.211845|0.138519|0.129874|0.141707|0.197629|0.327668|0.500000|
|7.263804|8.622041|5.662626|5.758980|4.335994|3.311155|4.224798|3.427034|5.940286|8.669881|10.112090|17.536655|0.143390|0.206263|0.196087|0.188163|0.124866|0.138310|0.081601|0.084871|0.089902|0.103131|0.098210|0.088952|0.081883|0.164118|0.148563|0.216015|0.149167|0.500000|
|5.634408|8.736903|6.186443|6.801411|5.302398|3.965444|5.074478|3.718201|7.027531|8.830105|7.759505|17.555551|0.124907|0.151618|0.138699|0.231892|0.145507|0.133881|0.092865|0.105098|0.106248|0.129867|0.100235|0.095355|0.089734|0.228147|0.152484|0.149009|0.127659|0.302610|0.500000|
481.786847
-2649.018367
992.902933
-70.676361
-1245.004948
762.961124
-482.043824
2.000533
403FFFFFFFFFFFFC
417759C82FFFFFFE
41103E74FFFFFFFF
40D0524000000001
4026000000000000
4133B2A000000000