Version2.5
2022-07-27T21:12:09Z
10.1021/ja902302h
Gaussian16
RevisionB.01
RPOIRIER
18-Jul-2022
#N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2)
GDB_13 Smiles: CC1CCCC2C3CC1CC23N
RHF
6-31G(d)
(6D,7F)
CC1CCCC2C3CC1CC23N
C1[X(C11H19N)]
87
C1
218
CC1CCCC2C3CC1CC23N
CC1CCCC2C3CC1CC23N
CC1CCCC2C3CC1CC23N
InChIKey=KGGHAHLDICXQCQ-UHFFFAOYSA-N
InChI=1S/C11H19N/c1-7-3-2-4-9-10-5-8(7)6-11(9,10)12/h7-10H,2-6,12H2,1H3
InChI=1/C11H19N/c1-7-3-2-4-9-10-5-8(7)6-11(9,10)12/h7-10H,2-6,12H2,1H3
CC1CCCC2C3CC1CC23N
C01[X(C11H19N1)]
87
C1
218
CC1CCCC2C3CC1CC23N
C[C@H]1CCC[C@H]2[C@H]3C[C@@H]1C[C@@]23N
C[C@H]1CCC[C@H]2[C@H]3C[C@@H]1C[C@@]23N
InChIKey=KGGHAHLDICXQCQ-OGBGREFGSA-N
InChI=1S/C11H19N/c1-7-3-2-4-9-10-5-8(7)6-11(9,10)12/h7-10H,2-6,12H2,1H3/t7-,8+,9-,10+,11+/m0/s1
InChI=1/C11H19N/c1-7-3-2-4-9-10-5-8(7)6-11(9,10)12/h7-10H,2-6,12H2,1H3/t7-,8+,9-,10+,11+/m0/s1
4.817642963374D+02
-2.677816801982D+03
777.4780071697
-482.0121652
1-A
2024.0472
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|
-15.53440 -11.24690 -11.21801 -11.21721 -11.21638 -11.21584 -11.21300 -11.21297 -11.21092 -11.20967 -11.20547 -11.20462 -1.21189 -1.12419 -1.08037 -1.05242 -0.98241 -0.94938 -0.93217 -0.86699 -0.80537 -0.75681 -0.73653 -0.72033 -0.67877 -0.64101 -0.63844 -0.60785 -0.59775 -0.57793 -0.57317 -0.55894 -0.54477 -0.54054 -0.52746 -0.50576 -0.49084 -0.47685 -0.47172 -0.46045 -0.44868 -0.43329 -0.42737 -0.42023 -0.37521 -0.34261
|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|
0.20891 0.23544 0.24314 0.25298 0.26322 0.27651 0.28318 0.29609 0.30567 0.31250 0.32220 0.33094 0.33932 0.34218 0.34347 0.35906 0.37088 0.37242 0.38434 0.39017 0.40085 0.41190 0.42419 0.43200 0.44632 0.46295 0.46991 0.48758 0.49378 0.53582 0.54962 0.57211 0.60533 0.66660 0.71522 0.73086 0.73924 0.76560 0.78760 0.80331 0.82064 0.83085 0.85486 0.87142 0.88601 0.89367 0.91131 0.92254 0.92501 0.94014 0.96523 0.97931 0.98341 0.99520 1.01209 1.03247 1.04484 1.05975 1.07309 1.07631 1.10002 1.10192 1.13173 1.13556 1.14339 1.15396 1.16721 1.17501 1.18149 1.18799 1.19999 1.20458 1.21542 1.21762 1.22563 1.23024 1.24850 1.25603 1.25964 1.26597 1.26995 1.28632 1.29138 1.29673 1.33334 1.34669 1.37526 1.44288 1.47346 1.51166 1.53719 1.61024 1.63990 1.66191 1.70780 1.76718 1.80187 1.80749 1.87185 1.88292 1.93917 1.94682 1.97210 2.00752 2.01117 2.04788 2.06465 2.09176 2.10123 2.11674 2.13787 2.15669 2.19676 2.19862 2.21620 2.24377 2.26187 2.27132 2.30578 2.33346 2.34737 2.36428 2.41325 2.41781 2.43431 2.44975 2.47157 2.49336 2.51231 2.53346 2.54404 2.58324 2.60537 2.61090 2.65814 2.66948 2.69706 2.73428 2.73953 2.75778 2.76432 2.78807 2.81427 2.82776 2.85747 2.88623 2.89728 2.95483 2.96982 2.99394 3.00965 3.05857 3.10173 3.12529 3.15143 3.16588 3.19815 3.24175 3.29405 3.33256 4.27869 4.53058 4.61858 4.69336 4.74531 4.76602 4.94777 4.97281 5.04156 5.10191 5.12830 5.15396
15.00750
0.1457 1.2301 0.1559
1.2485
|XX|YY|ZZ|XY|XZ|YZ|
-74.1361 -78.4792 -75.4332 4.2036 1.4864 -1.8606
|XX|YY|ZZ|XY|XZ|YZ|
1.8800 -2.4630 0.5830 4.2036 1.4864 -1.8606
|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ|
29.8914 1.6540 -4.3640 -6.8552 16.0839 2.4422 5.9484 -0.1656 1.7065 -6.4408
|XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY|
-1488.2552 -799.7323 -383.9457 28.8658 15.2984 13.3991 -3.2761 -13.2477 -3.0870 -426.9573 -313.7145 -201.6760 -19.1085 9.4811 0.6701
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|
110.3588 139.0881 173.9351 199.4267 243.8041 256.8633 300.9191 303.0589 313.0151 341.5707 404.0115 426.7759 499.9832 534.6544 553.5464 631.8883 650.7270 716.3600 755.8966 789.7105 826.1447 877.9499 922.6110 948.5450 978.6825 985.3202 1019.4436 1042.9165 1047.5638 1072.2185 1095.5183 1110.7999 1124.8484 1162.2382 1165.0228 1186.4352 1197.4976 1223.5136 1255.5343 1274.2290 1303.1975 1316.1657 1329.7743 1350.5287 1366.0375 1394.0930 1425.9651 1434.1205 1459.6907 1468.8958 1477.1328 1498.4982 1507.4464 1519.8763 1527.0006 1540.9408 1548.3409 1565.0476 1566.5703 1623.8676 1634.7572 1638.2085 1645.8187 1646.9238 1647.4308 1660.9102 1668.9097 1832.5092 3166.9876 3173.2429 3184.9790 3195.0172 3200.0855 3204.0803 3206.9943 3220.9173 3222.5904 3232.9912 3246.4104 3250.3123 3257.3065 3260.4626 3264.8558 3269.5178 3312.3346 3713.1359 3799.7613
2.2234 2.7340 2.2247 1.2336 1.1415 2.7945 3.1477 2.2419 2.4434 2.1912 2.3189 2.5251 2.3973 2.6752 2.0796 2.8675 3.1390 3.3248 3.1369 2.7695 3.3669 2.4375 1.6926 1.8736 1.7560 1.4428 2.0300 1.9665 1.9771 1.5674 2.2636 1.6907 1.8141 2.1574 1.6417 1.8222 1.8602 1.6741 1.9475 1.7377 1.4317 1.2741 1.7666 1.3601 1.2898 1.1827 1.3891 1.2129 1.3604 1.2980 1.5512 1.4519 1.9683 1.4291 1.6060 1.3811 1.5093 1.4066 1.3516 1.9218 1.1041 1.1624 1.1109 1.0619 1.0876 1.0886 1.1104 1.0996 1.0849 1.0641 1.0648 1.0461 1.0812 1.0770 1.0857 1.0761 1.0883 1.0775 1.0926 1.0963 1.1019 1.1007 1.0871 1.1021 1.0912 1.0517 1.0924
0.0160 0.0312 0.0397 0.0289 0.0400 0.1086 0.1679 0.1213 0.1411 0.1506 0.2230 0.2710 0.3531 0.4506 0.3754 0.6746 0.7831 1.0053 1.0560 1.0176 1.3539 1.1070 0.8489 0.9932 0.9910 0.8253 1.2430 1.2602 1.2783 1.0617 1.6006 1.2291 1.3524 1.7170 1.3129 1.5112 1.5717 1.4766 1.8088 1.6624 1.4326 1.3004 1.8405 1.4616 1.4181 1.3543 1.6642 1.4697 1.7079 1.6500 1.9941 1.9209 2.6353 1.9451 2.2064 1.9322 2.1319 2.0299 1.9543 2.9857 1.7385 1.8380 1.7728 1.6970 1.7392 1.7694 1.8222 2.1756 6.4109 6.3129 6.3639 6.2919 6.5232 6.5145 6.5788 6.5775 6.6592 6.6358 6.7848 6.8238 6.8884 6.8939 6.8272 6.9413 7.0535 8.5431 9.2925
0.0020 0.8756 4.6980 39.8305 0.1542 0.1286 3.2827 0.5209 1.6178 2.6745 2.2260 6.9436 1.9816 0.9502 0.4825 2.0138 0.4919 0.5687 1.0830 5.3492 3.1251 1.5010 11.5044 4.1690 9.6570 110.9350 2.2682 12.6619 16.7779 13.5682 4.0607 17.6877 0.5608 5.5393 1.3886 4.0212 3.9192 5.1436 0.3974 0.7508 6.1156 3.5991 2.2855 10.7476 4.6724 2.6994 5.6252 1.8193 3.4424 0.7491 1.1815 0.2952 3.2525 1.3018 1.5080 3.5319 15.9693 3.2803 1.4354 7.0581 1.7710 3.5649 4.1307 1.7453 2.9207 8.1147 0.2799 32.3779 24.8292 27.2890 4.1194 19.2247 47.0749 7.5517 58.9170 43.9383 104.1876 22.1911 30.2846 55.1775 56.0473 121.9734 42.6454 50.9042 46.4158 1.0015 0.4939
0.1493 0.2106 0.4424 1.6348 0.0772 0.9053 0.5742 0.9188 0.8790 0.6866 2.4909 1.5491 3.9074 5.9220 1.3931 3.4547 2.5278 7.7560 6.5001 2.6665 10.1302 4.8239 3.0304 2.8335 3.5727 2.6582 3.2949 10.1747 2.8503 1.0448 2.2475 8.6583 7.2270 4.8039 5.7570 5.9779 4.6327 2.1444 4.5495 5.0448 2.0148 4.9897 0.7867 5.1189 4.6695 4.2180 2.0397 4.4620 0.7567 13.1202 1.8212 1.4377 7.4244 4.9339 1.5687 2.3374 2.9411 1.2270 1.1755 4.0947 9.4016 10.3030 3.5738 16.5631 12.8913 8.1196 12.2768 7.6994 51.9045 58.0329 30.1136 38.5641 121.8595 23.7753 94.3567 110.0084 32.7725 161.9132 97.0288 30.5955 75.6011 81.7733 103.4441 64.9792 137.7252 112.0913 67.2695
0.4916 0.6986 0.7288 0.7130 0.5276 0.6310 0.6524 0.4226 0.7455 0.5424 0.2303 0.1831 0.2611 0.0675 0.6344 0.1581 0.3637 0.3140 0.7479 0.2990 0.0323 0.1061 0.5326 0.4924 0.5437 0.6316 0.7495 0.7495 0.7437 0.7350 0.6888 0.5637 0.7317 0.6824 0.7450 0.3300 0.7499 0.5355 0.4748 0.5894 0.7163 0.4153 0.7342 0.6826 0.6702 0.6931 0.7423 0.7301 0.5349 0.7063 0.6835 0.7492 0.7363 0.7093 0.6265 0.7230 0.5503 0.7091 0.6240 0.4126 0.7380 0.7394 0.5564 0.7438 0.7500 0.7345 0.7160 0.5660 0.5795 0.2084 0.6062 0.1131 0.3084 0.6719 0.2416 0.1495 0.6808 0.0890 0.3269 0.5214 0.6492 0.6416 0.2941 0.7298 0.2028 0.1384 0.7322
0.6592 0.8225 0.8431 0.8324 0.6908 0.7737 0.7896 0.5942 0.8542 0.7033 0.3744 0.3095 0.4140 0.1264 0.7763 0.2730 0.5334 0.4780 0.8558 0.4604 0.0625 0.1919 0.6950 0.6599 0.7044 0.7742 0.8568 0.8568 0.8530 0.8473 0.8157 0.7210 0.8451 0.8112 0.8539 0.4962 0.8571 0.6975 0.6439 0.7417 0.8347 0.5869 0.8467 0.8113 0.8025 0.8187 0.8521 0.8440 0.6970 0.8279 0.8120 0.8566 0.8481 0.8299 0.7704 0.8392 0.7099 0.8298 0.7685 0.5842 0.8492 0.8502 0.7150 0.8531 0.8571 0.8470 0.8345 0.7229 0.7338 0.3449 0.7548 0.2032 0.4714 0.8038 0.3892 0.2600 0.8101 0.1635 0.4927 0.6854 0.7873 0.7816 0.4546 0.8438 0.3371 0.2431 0.8454
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 6 7 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 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 1.00783 1.00783
1220.55112 2233.05775 2742.23006
0.99985 0.01741 -0.00086 -0.01741 0.99981 -0.00849 0.00072 0.00850 0.99996
1
0.07096 0.03879 0.03159
1.47863 0.80819 0.65813
158.78 200.12 250.25 286.93 350.78 369.57 432.96 436.03 450.36 491.44 581.28 614.04 719.36 769.25 796.43 909.15 936.25 1030.68 1087.57 1136.22 1188.64 1263.17 1327.43 1364.74 1408.11 1417.66 1466.75 1500.52 1507.21 1542.68 1576.21 1598.19 1618.41 1672.20 1676.21 1707.02 1722.93 1760.36 1806.43 1833.33 1875.01 1893.67 1913.25 1943.11 1965.42 2005.79 2051.65 2063.38 2100.17 2113.41 2125.26 2156.00 2168.88 2186.76 2197.01 2217.07 2227.72 2251.75 2253.95 2336.38 2352.05 2357.02 2367.97 2369.56 2370.29 2389.68 2401.19 2636.57 4556.59 4565.59 4582.47 4596.92 4604.21 4609.96 4614.15 4634.18 4636.59 4651.55 4670.86 4676.47 4686.54 4691.08 4697.40 4704.11 4765.71 5342.37 5467.01
0.307196
0.317667
0.318611
0.272027
-481.704970
-481.694498
-481.693554
-481.740138
1.562435D-04
MUNgauss
RevisionA2.1
retrievium
27-Jul-2022
GDB_13 Smiles: CC1CCCC2C3CC1CC23N
RHF
6-31G(d)
(6D,10F)
C1
165.151750
|X|Y|Z|
34.009698 24.112975 16.910174
24.025211
10
|36.858105|
|12.412307|36.858105|
|7.617568|12.404173|36.858105|
|4.846619|7.254807|12.413148|36.858105|
|3.961426|5.395763|7.281077|12.414484|36.858105|
|3.773555|5.058794|5.545765|7.091346|12.470071|36.858105|
|4.144184|5.294740|5.091789|5.307917|6.923385|12.603754|36.858105|
|5.834781|7.270672|6.111337|5.284268|5.736378|7.217082|12.548851|36.858105|
|7.541030|12.345367|7.269285|5.964573|5.447957|6.200233|7.718432|12.255904|36.858105|
|4.860938|7.266060|5.656306|5.888386|5.713305|7.266992|7.820200|7.691307|12.255642|36.858105|
|3.877377|5.264928|4.900319|5.627846|6.870166|12.653000|12.743289|7.720103|7.650848|12.524145|36.858105|
|3.059287|3.849629|3.599800|4.103875|4.858732|7.417218|7.420377|5.151462|5.115187|7.663258|13.208007|53.358707|
|17.539857|8.751862|7.072203|4.572342|3.625151|3.310912|3.467645|4.496928|5.473500|4.011471|3.308336|3.652275|0.500000|
|17.543777|8.747560|5.510443|3.989917|3.387522|3.367688|3.782778|5.206174|6.898252|4.660843|3.629807|4.032172|0.301753|0.500000|
|17.528765|8.736205|6.777021|4.474260|3.913217|3.778287|4.311197|6.373212|6.798536|4.402792|3.765529|4.051867|0.302027|0.301689|0.500000|
|8.962258|17.483749|8.956467|6.615300|4.744899|4.440463|4.431202|5.437997|8.966799|7.055376|4.818741|5.047329|0.212964|0.215632|0.173737|0.500000|
|7.139088|8.998900|17.522164|8.918075|5.515501|4.277320|3.945410|4.606939|5.435798|4.478491|3.882601|4.129248|0.219928|0.145610|0.169581|0.222804|0.500000|
|7.080564|8.801536|17.513511|8.859966|7.056553|5.463733|5.258599|6.514897|6.422889|4.855176|4.569336|4.625371|0.180658|0.141960|0.206684|0.174604|0.306025|0.500000|
|4.534368|6.925173|8.779735|17.555415|8.785287|6.457442|4.912921|4.793672|5.932491|6.671743|5.870732|5.984263|0.118648|0.108630|0.111695|0.202349|0.200823|0.174108|0.500000|
|4.147056|5.502059|8.958638|17.523882|9.068535|5.411768|4.181601|4.144241|4.494581|4.434139|4.341592|4.652241|0.114978|0.096033|0.107754|0.145859|0.234416|0.203489|0.306211|0.500000|
|3.285226|4.269055|5.464554|9.015998|17.514737|9.073683|5.362871|4.390897|4.283628|4.750105|5.740250|6.204391|0.085740|0.080096|0.089387|0.110551|0.127118|0.144733|0.213001|0.231718|0.500000|
|3.862108|4.879668|6.792490|8.903622|17.489809|8.937082|6.279653|5.512478|4.802307|4.606056|5.413595|5.523832|0.099355|0.090569|0.110735|0.115549|0.147893|0.214681|0.173653|0.217659|0.305791|0.500000|
|3.118145|3.931320|4.302145|5.406862|8.941731|17.624688|8.951030|5.435437|4.647365|5.435483|8.940437|9.835360|0.077704|0.078786|0.087572|0.098913|0.097789|0.120318|0.140363|0.126423|0.235479|0.207498|0.500000|
|3.483703|4.134601|4.023978|4.170543|5.396324|8.622834|17.664408|8.568186|5.582262|5.664805|8.498188|9.201662|0.082728|0.090323|0.102745|0.098992|0.090955|0.118282|0.108030|0.096705|0.125798|0.145512|0.225381|0.500000|
|5.182629|5.655340|4.659303|4.068620|4.361266|5.412214|8.951224|17.548723|8.743777|6.157277|6.124817|6.363144|0.112122|0.138428|0.161867|0.125732|0.104852|0.137835|0.105807|0.093247|0.098727|0.118963|0.124603|0.219544|0.500000|
|6.253883|7.132358|6.824694|5.437124|5.830849|6.351937|8.749264|17.558580|8.611795|5.708254|5.784657|5.633383|0.136345|0.144090|0.210812|0.142422|0.141759|0.235297|0.128063|0.121818|0.122001|0.171527|0.137954|0.191357|0.304713|0.500000|
|7.490513|9.062492|5.478063|4.521122|4.159432|4.700051|5.914460|8.854593|17.561690|8.918950|5.891811|6.120481|0.148350|0.226877|0.184924|0.214069|0.125608|0.139079|0.127816|0.101134|0.095866|0.105323|0.105236|0.132199|0.233765|0.186167|0.500000|
|4.260652|5.638643|4.372099|4.428174|4.355025|5.470924|6.245541|6.207362|8.769453|17.575721|9.075206|10.394935|0.098796|0.120702|0.107913|0.159286|0.101944|0.107855|0.138185|0.098901|0.105983|0.102357|0.125260|0.140228|0.157549|0.130366|0.236315|0.500000|
|4.636346|7.117832|5.863261|6.593483|5.727823|6.338094|5.805903|5.689615|8.613478|17.569254|8.692303|8.602725|0.111497|0.122154|0.112295|0.221925|0.133676|0.130900|0.241612|0.137720|0.138229|0.124054|0.136805|0.124243|0.129586|0.131092|0.188347|0.304383|0.500000|
|2.844076|3.587892|3.433113|4.066365|4.701360|6.490786|5.688755|4.269064|4.460460|6.695165|9.416814|25.843626|0.070699|0.076386|0.075751|0.099206|0.081966|0.088325|0.125759|0.095894|0.129580|0.106886|0.181609|0.143132|0.106775|0.099605|0.109509|0.183451|0.175278|0.500000|
|2.776565|3.381752|3.261977|3.701491|4.578919|7.023718|7.119865|4.735880|4.343083|5.705684|9.396125|25.887298|0.068266|0.074318|0.076676|0.088992|0.077053|0.088163|0.106104|0.087869|0.121848|0.110617|0.219086|0.206867|0.122457|0.109243|0.107359|0.155483|0.134792|0.328971|0.500000|
481.763570
-2677.814548
1007.282149
-70.721402
-1259.490232
777.478063
-482.012168
2.000516
4063800000000002
417AC5E81FFFFFFE
41129FEF642C858F
411C441BFFFFFFFF
C01FFFFFFFFFFFFF
4184796478000000