Version2.5
2022-07-02T14:29:17Z
10.1021/ja902302h
Gaussian16
RevisionB.01
RPOIRIER
25-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(C)CC2NC3CCCC23C1
RHF
6-31G(d)
(6D,7F)
CC1(C)CC2NC3CCCC23C1
C1[X(C11H19N)]
87
C1
218
CC1(C)CC2NC3CCCC23C1
CC1(C)CC2C3(C1)CCCC3N2
CC1(C)CC2NC3CCCC23C1
InChIKey=POEHMWZSDYXEIP-UHFFFAOYSA-N
InChI=1S/C11H19N/c1-10(2)6-9-11(7-10)5-3-4-8(11)12-9/h8-9,12H,3-7H2,1-2H3
InChI=1/C11H19N/c1-10(2)6-9-11(7-10)5-3-4-8(11)12-9/h8-9,12H,3-7H2,1-2H3
CC1(C)CC2NC3CCCC23C1
C01[X(C11H19N1)]
87
C1
218
CC1(C)CC2NC3CCCC23C1
CC1(C)C[C@H]2[C@]3(C1)CCC[C@@H]3N2
CC1(C)C[C@@H]2N[C@H]3CCC[C@@]23C1
InChIKey=POEHMWZSDYXEIP-QXEWZRGKSA-N
InChI=1S/C11H19N/c1-10(2)6-9-11(7-10)5-3-4-8(11)12-9/h8-9,12H,3-7H2,1-2H3/t8-,9-,11-/m0/s1
InChI=1/C11H19N/c1-10(2)6-9-11(7-10)5-3-4-8(11)12-9/h8-9,12H,3-7H2,1-2H3/t8-,9-,11-/m0/s1
4.818300587647D+02
-2.687984918892D+03
782.5569752307
-482.0276918
1-A
2076.5288
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|
-15.52652 -11.23863 -11.23777 -11.23229 -11.21734 -11.21264 -11.21183 -11.21085 -11.21042 -11.21012 -11.20908 -11.20187 -1.23817 -1.11103 -1.08523 -1.00177 -0.96433 -0.93308 -0.93232 -0.88563 -0.82972 -0.78134 -0.74223 -0.69796 -0.66625 -0.64795 -0.62724 -0.61790 -0.59504 -0.58681 -0.56705 -0.56488 -0.54879 -0.53272 -0.51974 -0.50900 -0.49576 -0.47011 -0.46648 -0.46498 -0.45290 -0.44281 -0.43189 -0.42685 -0.40345 -0.34647
|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|
0.21559 0.23400 0.23696 0.25524 0.26481 0.28089 0.28531 0.29765 0.30158 0.30976 0.32105 0.32495 0.33300 0.34150 0.34993 0.35560 0.35798 0.36073 0.37211 0.38456 0.38929 0.40393 0.41270 0.42196 0.44332 0.45644 0.46194 0.47258 0.47710 0.51139 0.52448 0.53757 0.61806 0.70555 0.72797 0.73909 0.75112 0.75874 0.77582 0.77741 0.79810 0.81884 0.83640 0.84667 0.88390 0.89350 0.90889 0.91968 0.93257 0.94200 0.95348 0.97531 0.97598 0.98381 1.00185 1.01179 1.02414 1.05579 1.05826 1.06616 1.08293 1.11031 1.12282 1.13448 1.15451 1.15851 1.16900 1.17472 1.17720 1.18346 1.18828 1.19029 1.19164 1.21327 1.21861 1.22440 1.22828 1.24439 1.25648 1.25837 1.27155 1.28035 1.29791 1.30722 1.33170 1.35770 1.38195 1.38539 1.41788 1.48586 1.57313 1.60590 1.69333 1.71608 1.72324 1.77947 1.78153 1.81871 1.84378 1.92993 1.93509 1.98690 2.00277 2.03004 2.06180 2.07342 2.09027 2.12397 2.13912 2.17007 2.17732 2.18854 2.20138 2.23585 2.25216 2.25748 2.30046 2.30369 2.32245 2.34467 2.36409 2.37042 2.39426 2.40541 2.43592 2.47143 2.48410 2.50735 2.52523 2.53053 2.55861 2.58763 2.59513 2.60423 2.62379 2.63668 2.67409 2.68925 2.69978 2.73442 2.77195 2.78672 2.83450 2.85754 2.87178 2.90607 2.93070 2.97366 2.98808 2.99956 3.03026 3.06448 3.07554 3.08599 3.10999 3.14300 3.17699 3.25031 3.27451 3.35370 4.40620 4.58020 4.63385 4.73455 4.74363 4.77865 4.87310 4.97111 5.06754 5.08077 5.17804 5.42812
15.29431
1.0633 -0.6859 0.6653
1.4295
|XX|YY|ZZ|XY|XZ|YZ|
-77.8961 -77.5889 -75.9969 3.0649 -1.2682 2.0464
|XX|YY|ZZ|XY|XZ|YZ|
-0.7355 -0.4283 1.1637 3.0649 -1.2682 2.0464
|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ|
-2.9906 3.6912 -0.6257 7.6315 0.0698 -0.7767 -0.7927 -1.5651 4.1440 -3.8994
|XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY|
-1894.8553 -567.7500 -410.1263 13.4679 4.5149 16.0677 10.2317 -1.2218 -1.5526 -422.4428 -384.0367 -169.4728 1.9884 -8.8113 -3.9822
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|
97.2130 134.7494 174.3481 189.0462 257.1545 267.7208 318.7495 334.8961 344.6350 374.3708 430.8180 446.3933 480.6385 508.0747 583.0871 616.2668 690.9991 749.1440 812.1750 828.2221 879.3526 913.4114 930.4096 953.1719 967.5475 978.5220 1005.0792 1023.4031 1029.1146 1036.2954 1071.2323 1090.1065 1118.9211 1125.2409 1135.1532 1161.6427 1178.1277 1213.5333 1229.7216 1279.8722 1298.8656 1299.5419 1340.4870 1348.9458 1362.7623 1376.1858 1407.1663 1425.3911 1439.6994 1453.3233 1460.7341 1471.8803 1482.2907 1487.9539 1507.3607 1522.3161 1555.1414 1557.1719 1575.3788 1629.2052 1632.6393 1636.0044 1637.2479 1638.8250 1648.7427 1652.6243 1659.3340 1660.4974 3189.6081 3192.1358 3192.7541 3195.6124 3205.2113 3206.8912 3217.1869 3225.1301 3225.9234 3231.8190 3235.6846 3246.7857 3248.3823 3251.9958 3257.7431 3259.4259 3268.9933 3300.2924 3780.0305
2.6739 2.8683 2.2643 2.2629 1.0489 1.3959 3.0583 1.5231 2.1500 2.0417 2.2172 2.0688 2.7338 2.1551 1.9680 3.1965 3.0062 3.1983 3.0121 2.6715 2.0896 2.1147 2.1423 1.6759 2.2308 2.2200 1.8153 1.9500 1.4895 1.9981 2.0176 1.5068 1.5985 1.5897 1.8887 1.5775 1.8295 2.3512 1.9189 1.5879 1.8938 1.6273 1.8289 1.7570 1.4691 1.9064 1.6150 1.9072 1.5207 1.4500 1.5513 1.3422 1.4902 1.5189 1.5572 1.6875 1.3739 1.3024 1.2325 1.0931 1.0693 1.0494 1.0895 1.0991 1.0812 1.0597 1.1069 1.0581 1.0440 1.0612 1.0703 1.0525 1.0651 1.0473 1.0709 1.0917 1.0967 1.0928 1.0955 1.0938 1.1030 1.1024 1.1023 1.1027 1.1054 1.0954 1.0767
0.0149 0.0307 0.0406 0.0476 0.0409 0.0589 0.1831 0.1006 0.1505 0.1686 0.2425 0.2429 0.3721 0.3278 0.3942 0.7153 0.8457 1.0575 1.1706 1.0797 0.9520 1.0395 1.0926 0.8971 1.2304 1.2524 1.0804 1.2033 0.9294 1.2642 1.3641 1.0550 1.1791 1.1859 1.4339 1.2542 1.4961 2.0401 1.7097 1.5326 1.8824 1.6192 1.9363 1.8837 1.6075 2.1273 1.8842 2.2830 1.8572 1.8045 1.9502 1.7132 1.9292 1.9814 2.0846 2.3042 1.9577 1.8606 1.8022 1.7095 1.6793 1.6548 1.7207 1.7392 1.7317 1.7052 1.7957 1.7189 6.2579 6.3708 6.4284 6.3327 6.4470 6.3457 6.5304 6.6902 6.7245 6.7248 6.7579 6.7934 6.8574 6.8687 6.8924 6.9019 6.9600 7.0297 9.0644
0.9750 0.3323 0.2600 0.6479 0.0103 0.0664 0.7378 0.0099 0.0936 0.5788 0.5790 0.4247 0.2460 14.8772 0.1892 29.4267 13.1894 2.2892 19.3595 47.0972 20.4874 1.9925 1.6070 3.6518 2.0552 1.1091 1.4011 1.2811 0.5933 1.6084 1.5297 2.8614 1.6994 2.5940 10.0905 1.8432 5.9598 10.7903 0.6591 6.2345 4.5873 1.6499 1.7098 0.3800 1.6823 1.1568 1.9184 6.6081 4.8092 0.0693 3.3151 2.0814 0.6725 3.6157 14.1591 9.7685 6.7887 10.5311 3.1868 3.1340 0.3891 0.3546 4.2461 1.7439 2.8177 1.4922 0.8912 4.7932 10.3445 26.0180 44.0814 30.3284 26.3064 48.6347 46.7521 45.3633 11.0467 66.2412 54.1703 43.2945 4.0122 51.5284 83.8315 75.3166 89.5525 42.6990 0.7310
0.1610 0.1119 0.0383 0.0645 0.0533 0.1397 1.2441 0.4281 1.7678 0.6038 1.9509 0.5948 4.2865 0.7515 1.6439 3.9697 0.6313 3.7952 17.5197 2.7823 3.9799 2.0756 5.4334 1.6383 9.1014 4.8169 5.0760 4.4400 6.4585 1.8482 7.6560 1.9808 2.7539 4.8566 7.2190 7.6085 8.3933 6.6003 5.2491 1.7272 6.4742 5.4381 5.9118 3.5837 5.4116 2.1153 2.1278 2.3847 2.1738 1.3730 3.7337 0.7002 1.2379 1.0933 2.3361 0.8320 3.8274 2.3542 2.2027 8.7761 2.9441 22.4354 18.6368 12.0668 8.7435 27.2231 3.5528 0.8313 15.8409 6.3973 65.8908 38.8025 30.4146 197.4820 64.0891 67.1204 23.5465 99.0273 132.2897 138.3876 11.2509 126.3160 132.5791 83.6954 61.0059 44.2168 72.8322
0.7467 0.7446 0.6005 0.4048 0.5295 0.7084 0.4931 0.5197 0.1643 0.1982 0.2324 0.1020 0.2348 0.4408 0.7021 0.2867 0.3190 0.3582 0.0162 0.1978 0.4268 0.5741 0.2828 0.6656 0.1482 0.4230 0.5938 0.7496 0.7488 0.7423 0.7087 0.4635 0.6901 0.6467 0.7284 0.7320 0.7191 0.5700 0.5051 0.7498 0.6860 0.7455 0.7484 0.7223 0.7299 0.7370 0.7499 0.7482 0.6557 0.7251 0.7447 0.5703 0.5586 0.6200 0.7332 0.7488 0.5342 0.7404 0.6822 0.7186 0.7499 0.7500 0.7472 0.7461 0.7316 0.7216 0.5397 0.6009 0.2654 0.7300 0.3161 0.2598 0.4349 0.0068 0.3779 0.2271 0.2771 0.2449 0.3016 0.1292 0.6473 0.4305 0.7499 0.7500 0.7489 0.5275 0.2878
0.8550 0.8536 0.7504 0.5763 0.6924 0.8293 0.6605 0.6839 0.2823 0.3308 0.3771 0.1851 0.3803 0.6119 0.8249 0.4457 0.4837 0.5275 0.0318 0.3302 0.5983 0.7294 0.4409 0.7992 0.2582 0.5945 0.7451 0.8569 0.8563 0.8521 0.8295 0.6334 0.8167 0.7855 0.8429 0.8452 0.8366 0.7261 0.6712 0.8570 0.8138 0.8542 0.8561 0.8387 0.8438 0.8486 0.8571 0.8560 0.7920 0.8406 0.8537 0.7263 0.7168 0.7654 0.8461 0.8564 0.6964 0.8508 0.8111 0.8363 0.8571 0.8571 0.8553 0.8546 0.8450 0.8383 0.7010 0.7507 0.4194 0.8439 0.4804 0.4125 0.6062 0.0136 0.5485 0.3701 0.4340 0.3934 0.4634 0.2288 0.7859 0.6019 0.8571 0.8571 0.8564 0.6906 0.4470
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 7 6 6 6 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 14.00307 12.00000 12.00000 12.00000 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
982.19992 2565.73131 2787.26073
0.99999 0.00460 0.00164 -0.00468 0.99886 0.04741 -0.00142 -0.04741 0.99887
1
0.08818 0.03376 0.03107
1.83745 0.70340 0.64750
139.87 193.87 250.85 272.00 369.99 385.19 458.61 481.84 495.85 538.64 619.85 642.26 691.53 731.01 838.93 886.67 994.19 1077.85 1168.54 1191.63 1265.19 1314.20 1338.65 1371.40 1392.09 1407.87 1446.08 1472.45 1480.67 1491.00 1541.26 1568.42 1609.88 1618.97 1633.23 1671.34 1695.06 1746.00 1769.30 1841.45 1868.78 1869.75 1928.66 1940.83 1960.71 1980.02 2024.60 2050.82 2071.41 2091.01 2101.67 2117.71 2132.69 2140.83 2168.76 2190.27 2237.50 2240.42 2266.62 2344.06 2349.00 2353.85 2355.63 2357.90 2372.17 2377.76 2387.41 2389.09 4589.13 4592.77 4593.66 4597.77 4611.58 4614.00 4628.81 4640.24 4641.38 4649.87 4655.43 4671.40 4673.70 4678.90 4687.17 4689.59 4703.35 4748.38 5438.62
0.305406
0.315698
0.316643
0.270340
-481.722285
-481.711993
-481.711049
-481.757352
1.553010D-04
MUNgauss
RevisionA2.1
retrievium
02-Jul-2022
GDB_13 Smiles: CC1(C)CC2NC3CCCC23C1
RHF
6-31G(d)
(6D,10F)
C1
165.151750
|X|Y|Z|
36.699532 20.634090 17.432794
23.634021
10
|36.858105|
|12.418005|36.858105|
|7.678599|12.384991|36.858105|
|7.483335|12.284544|7.457526|36.858105|
|5.042128|7.649840|5.722167|12.440620|36.858105|
|4.006904|5.818033|5.471020|7.379054|12.942119|53.358707|
|4.013952|5.861045|5.584677|5.959313|8.963524|17.622888|36.858105|
|3.118150|4.074481|3.883488|4.179656|5.888258|10.180817|12.395505|36.858105|
|3.156896|3.957674|3.547368|3.908066|5.240784|7.315506|7.877497|12.407227|36.858105|
|3.847512|4.905552|3.952230|5.011454|7.092284|8.064500|7.720965|7.868388|12.390933|36.858105|
|5.036028|7.640427|5.717939|7.689642|12.254017|12.066442|12.281939|7.678328|7.835366|12.372095|36.858105|
|7.493505|12.278002|7.414917|7.852112|7.712541|7.984786|7.208182|5.070654|5.415143|7.282726|12.425176|36.858105|
|17.528725|8.756646|6.997019|5.447856|4.161045|4.775428|3.684050|2.940831|3.021131|3.554133|4.456617|6.748841|0.500000|
|17.544371|8.747178|5.527349|6.849499|4.887594|5.075425|3.717660|2.995550|3.130196|3.951253|4.881247|6.876753|0.301448|0.500000|
|17.531209|8.755408|7.000121|6.752046|4.462003|5.018552|3.531526|2.784992|2.750448|3.258267|4.157743|5.451641|0.301697|0.301466|0.500000|
|7.092428|8.783531|17.533217|6.704429|4.890145|6.404523|4.451162|3.282206|2.993096|3.316074|4.508616|5.430185|0.175333|0.143099|0.214156|0.500000|
|5.515239|8.659381|17.603725|6.812197|6.099075|9.188295|6.931514|4.522103|3.858726|4.113361|6.047786|6.665485|0.141333|0.122346|0.142299|0.302872|0.500000|
|6.958835|8.757704|17.535290|5.442637|4.542316|5.999533|4.844412|3.589725|3.383636|3.657140|4.948599|6.740648|0.209273|0.141472|0.171372|0.301788|0.302385|0.500000|
|6.228805|8.622475|7.186098|17.517616|8.687216|9.295046|5.134674|3.721562|3.353633|4.018702|5.661082|5.655671|0.131893|0.152839|0.178832|0.207202|0.189172|0.142627|0.500000|
|7.410863|8.792875|5.556141|17.521681|8.924877|7.532860|4.700011|3.611813|3.546849|4.669849|6.270534|6.576682|0.146261|0.221056|0.189016|0.146437|0.138044|0.123658|0.303569|0.500000|
|4.270581|5.636465|4.372376|8.766560|17.559063|12.203545|6.527772|5.198458|4.838368|6.657653|8.409368|5.784361|0.099073|0.121451|0.107882|0.109519|0.126446|0.101009|0.193336|0.228778|0.500000|
|3.984471|5.715797|6.018282|7.088813|9.039616|25.928548|9.022580|5.775447|4.313382|4.598280|6.550765|5.170383|0.097087|0.099883|0.105507|0.149780|0.221170|0.130025|0.209519|0.144517|0.187640|0.500000|
|4.052860|5.889478|6.466058|5.335757|6.592515|11.984106|17.559951|8.735411|6.259363|5.809750|8.481503|6.872438|0.106857|0.100392|0.099593|0.137247|0.245001|0.161686|0.133460|0.116610|0.138073|0.223404|0.500000|
|2.800200|3.557543|3.581415|3.533637|4.568845|7.947623|8.642675|17.547811|8.672967|5.628779|5.619385|4.261344|0.074906|0.073892|0.070394|0.085097|0.117178|0.094621|0.090267|0.085389|0.113008|0.139122|0.221985|0.500000|
|2.859126|3.651049|3.446146|3.986967|5.754003|10.194100|8.870094|17.563993|8.792068|6.775542|6.369009|4.286370|0.073853|0.077345|0.072300|0.083696|0.110144|0.087068|0.100855|0.097654|0.152987|0.158548|0.178039|0.301883|0.500000|
|3.166423|3.896955|3.582587|3.609732|4.483102|6.225705|6.772614|8.803976|17.506975|8.813231|6.742038|5.464822|0.086778|0.086218|0.075964|0.083005|0.107002|0.098655|0.086623|0.090958|0.111945|0.107510|0.171839|0.216681|0.173567|0.500000|
|2.716793|3.266139|2.955816|3.295426|4.276009|5.952062|5.629425|8.657493|17.554113|8.653117|5.611866|4.215229|0.072503|0.075902|0.066868|0.071253|0.088272|0.078818|0.080343|0.085539|0.116270|0.100485|0.130593|0.197146|0.215346|0.302622|0.500000|
|3.904569|4.652513|3.680448|4.493025|5.572325|6.218737|5.651195|5.634435|8.678394|17.553073|8.653574|7.093643|0.102465|0.115117|0.090236|0.086503|0.102153|0.097578|0.100323|0.121965|0.148134|0.104864|0.131684|0.124815|0.137271|0.217610|0.197139|0.500000|
|3.479907|4.292271|3.482338|4.785656|6.990491|7.779087|6.337746|6.752544|8.817278|17.529160|8.771546|5.606025|0.087695|0.101275|0.084245|0.084104|0.100646|0.088122|0.108936|0.129126|0.213841|0.122559|0.132738|0.137011|0.189694|0.174150|0.217074|0.302856|0.500000|
|7.440166|8.809571|5.538824|6.590412|6.302681|6.366511|5.393342|4.293133|4.928557|7.030786|8.887323|17.519041|0.188836|0.223159|0.146780|0.124007|0.136141|0.146300|0.134681|0.178541|0.147770|0.115016|0.139421|0.101233|0.104560|0.138176|0.111799|0.222378|0.155779|0.500000|
|6.254322|8.633097|7.128020|5.656480|5.662079|6.803025|6.641394|4.955446|5.350905|6.220432|8.683057|17.519600|0.179540|0.153829|0.132136|0.142418|0.182245|0.209495|0.126342|0.134533|0.124388|0.126901|0.199727|0.122127|0.112055|0.165124|0.115394|0.173839|0.131365|0.303356|0.500000|
481.830233
-2687.985687
1012.284459
-70.713729
-1264.584723
782.557032
-482.027692
2.000410
4062000000000004
41775ECCBFFFFFFD
411041F29BD37A6D
41129FD000000001
4018000000000000
4187C81C10000000