Version2.5
2022-06-12T15:40:24Z
10.1021/ja902302h
Gaussian16
RevisionB.01
RPOIRIER
31-May-2022
#N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2)
GDB_13 Smiles: CC1=CCC2=CCCN3CC3C12
RHF
6-31G(d)
(6D,7F)
CC1=CCC2=CCCN3CC3C12
C1[X(C11H15N)]
75
C1
210
CC1=CCC2=CCCN3CC3C12
CC1=CCC2=CCCN3C(C12)C3
CC1=CCC2=CCCN3CC3C12
InChIKey=NOMGEUPSRKXPJM-UHFFFAOYSA-N
InChI=1S/C11H15N/c1-8-4-5-9-3-2-6-12-7-10(12)11(8)9/h3-4,10-11H,2,5-7H2,1H3
InChI=1/C11H15N/c1-8-4-5-9-3-2-6-12-7-10(12)11(8)9/h3-4,10-11H,2,5-7H2,1H3
CC1=CCC2=CCCN3CC3C12
C01[X(C11H15N1)]
75
C1
210
CC1=CCC2=CCCN3CC3C12
C[C@@H]1CC[C@@H]2[C@H]1[C@@H]1C[N@@]1CCC2
C[C@@H]1CC[C@H]2CCCN3C[C@H]3[C@@H]12
InChIKey=VYIWOSRSZCYRKI-GCHJQGSQSA-N
InChI=1S/C11H19N/c1-8-4-5-9-3-2-6-12-7-10(12)11(8)9/h8-11H,2-7H2,1H3/t8-,9-,10+,11+,12+/m1/s1
InChI=1/C11H19N/c1-8-4-5-9-3-2-6-12-7-10(12)11(8)9/h8-11H,2-7H2,1H3/t8-,9-,10+,11+,12+/m1/s1
4.793524709861D+02
-2.547294804371D+03
714.9485430033
-479.6477863
1-A
1969.9506
44
166
210
|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|
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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|
0.18089 0.19190 0.23775 0.24691 0.27092 0.27482 0.28243 0.29313 0.30058 0.30946 0.31696 0.32318 0.32731 0.33296 0.34187 0.35378 0.35694 0.36155 0.39057 0.39752 0.40984 0.42321 0.43046 0.47490 0.49077 0.50795 0.52202 0.53927 0.54946 0.62397 0.67436 0.70269 0.73035 0.74607 0.75561 0.75798 0.78312 0.80020 0.81563 0.82685 0.83910 0.85426 0.86913 0.87730 0.89324 0.90645 0.92261 0.92704 0.93880 0.95145 0.97311 0.98602 0.99481 1.02051 1.03637 1.05252 1.06584 1.08707 1.11009 1.11518 1.12283 1.13418 1.14082 1.14637 1.15296 1.16327 1.17496 1.17817 1.18631 1.20038 1.20913 1.21575 1.21966 1.23564 1.25041 1.26069 1.26818 1.29132 1.32503 1.33522 1.35649 1.41047 1.41593 1.43505 1.48889 1.53598 1.55748 1.60997 1.62659 1.66448 1.68110 1.70250 1.76746 1.80579 1.85007 1.87964 1.91274 1.91635 1.99116 2.00647 2.04226 2.05666 2.11026 2.11092 2.13401 2.14338 2.15928 2.17745 2.19220 2.22430 2.23508 2.25696 2.28444 2.29140 2.31336 2.33890 2.39588 2.40652 2.43303 2.45165 2.46611 2.49562 2.52556 2.56400 2.58490 2.60099 2.61142 2.63274 2.64649 2.67161 2.70701 2.71037 2.72052 2.74387 2.74985 2.76717 2.79727 2.83224 2.84028 2.89084 2.93219 2.94924 2.98340 3.04448 3.06479 3.09577 3.11147 3.20079 3.26492 3.28475 3.32583 3.37761 3.38076 3.55859 4.47406 4.57896 4.60382 4.64021 4.65855 4.72577 4.79657 4.82123 4.93682 4.96337 5.04610 5.15925
13.70545
-0.8610 1.1650 0.1823
1.4601
|XX|YY|ZZ|XY|XZ|YZ|
-71.4132 -74.2886 -72.9467 4.4201 0.4580 -0.0105
|XX|YY|ZZ|XY|XZ|YZ|
1.4696 -1.4058 -0.0639 4.4201 0.4580 -0.0105
|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ|
-2.2883 6.8865 -0.1168 -10.6252 9.6927 1.2612 5.1956 -3.7261 5.4902 -3.3759
|XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY|
-1555.7288 -862.1446 -225.6565 11.6895 -17.4740 19.0142 -4.1717 4.2581 -0.5940 -425.8320 -310.7825 -178.2024 1.1394 5.6240 -2.4726
0
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161.12045
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
|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|
62.6541 153.8621 194.0240 231.3884 252.1816 257.6290 314.7831 319.8827 378.4838 429.4106 464.6272 500.4170 536.4265 592.4462 652.2066 678.2647 762.7622 786.0724 854.8667 897.5015 942.1802 957.1079 980.3215 1005.5293 1021.1359 1040.0167 1058.7200 1104.0294 1122.2609 1129.6706 1145.6986 1171.0749 1184.7620 1190.7560 1232.5602 1251.3046 1288.2768 1293.9269 1302.1203 1304.2151 1364.8387 1399.5264 1417.3587 1438.4540 1460.6429 1472.9140 1485.3454 1516.0420 1537.9562 1544.7248 1566.2032 1573.1644 1627.0909 1632.1767 1634.4429 1638.9696 1651.6212 1675.7987 1889.6683 1926.1124 3131.9324 3177.5416 3178.4797 3194.6320 3196.7353 3219.8194 3220.5001 3244.6257 3250.3423 3277.8070 3301.2059 3302.6196 3310.3564 3367.9847 3393.0258
3.0214 2.8655 1.5023 2.0717 2.9486 1.8275 2.0522 2.8888 3.2034 2.8806 3.9185 3.1249 2.9390 3.2376 3.3347 2.6270 2.8035 3.6512 2.9530 1.2183 2.6883 1.6709 2.9598 2.6215 1.9088 2.5323 2.0061 1.7581 1.5048 1.7754 1.6373 1.5270 2.1475 1.6655 1.6667 1.5129 1.2835 1.8221 1.8212 1.4819 1.2136 1.4248 1.2480 1.4088 2.1568 1.5806 1.7873 1.8628 1.5577 1.4259 1.4649 1.4601 1.0463 1.0957 1.0981 1.0571 1.0892 1.3538 7.3673 8.1579 1.0821 1.0630 1.0692 1.0395 1.0965 1.0942 1.0654 1.0999 1.1068 1.1013 1.0726 1.0891 1.0736 1.0953 1.1152
0.0070 0.0400 0.0333 0.0654 0.1105 0.0715 0.1198 0.1742 0.2704 0.3129 0.4984 0.4611 0.4983 0.6695 0.8357 0.7120 0.9610 1.3293 1.2715 0.5782 1.4060 0.9018 1.6759 1.5617 1.1727 1.6138 1.3248 1.2625 1.1166 1.3349 1.2662 1.2339 1.7760 1.3913 1.4918 1.3957 1.2551 1.7974 1.8193 1.4851 1.3319 1.6443 1.4772 1.7175 2.7111 2.0204 2.3233 2.5226 2.1709 2.0046 2.1172 2.1290 1.6320 1.7198 1.7283 1.6730 1.7506 2.2400 15.5000 17.8318 6.2535 6.3237 6.3645 6.2505 6.6017 6.6838 6.5107 6.8226 6.8892 6.9711 6.8869 6.9989 6.9319 7.3200 7.5645
0.1683 0.0712 0.4522 0.5312 0.1346 1.1071 4.0518 0.9575 2.3489 3.8449 1.1101 2.2199 1.0980 7.1844 1.3599 4.9143 3.3066 10.5744 1.4227 2.6538 13.7742 4.8424 12.2006 14.8654 2.5563 6.4602 0.7574 2.9492 6.0489 15.6367 4.2939 0.1963 0.5468 9.3709 1.2492 1.0744 2.4971 9.6921 2.0871 5.7357 6.2717 4.8313 0.6076 4.5304 9.0396 5.4819 21.8838 19.3008 2.2417 18.3561 3.2811 9.3887 6.6584 3.1467 0.2185 5.8964 1.2741 6.9194 3.2474 0.4265 30.7251 41.5396 54.7332 34.3070 16.8259 25.5342 114.3739 30.5924 56.9896 37.2645 40.5788 35.4446 38.9498 28.9815 22.1450
0.8002 2.6490 0.6369 1.3472 1.4144 0.2231 0.3719 3.2765 1.1613 2.4893 3.7817 4.4339 3.8059 9.5934 3.7895 7.0289 2.0249 7.4055 9.9382 7.1069 5.7690 0.7020 4.7758 7.2980 5.6893 7.3919 3.8737 2.8712 5.8994 4.6898 3.4094 2.2345 4.6880 3.5775 3.4586 3.2763 5.1438 5.1837 6.7901 5.1298 2.1110 3.0943 8.2904 2.6306 11.7118 6.6635 6.8390 4.4112 2.3957 9.2540 10.5106 4.2755 20.1746 25.9653 19.8706 18.2738 10.2877 4.4479 41.2024 27.1022 67.5792 129.2448 141.6262 133.6820 110.1393 104.0923 143.5703 75.1745 94.3828 88.1430 41.8103 95.0591 186.9625 146.4597 39.4835
0.7455 0.7487 0.5095 0.4454 0.6699 0.5083 0.4754 0.7113 0.6468 0.7180 0.7227 0.2536 0.7305 0.1635 0.4490 0.2328 0.5274 0.4721 0.1799 0.7497 0.7352 0.4354 0.1018 0.6639 0.7408 0.7288 0.3314 0.6031 0.6273 0.7428 0.4914 0.6275 0.5691 0.5676 0.7002 0.6812 0.7158 0.2581 0.7339 0.7428 0.7193 0.6236 0.5897 0.4633 0.7493 0.7424 0.0818 0.6104 0.7495 0.4985 0.7222 0.1260 0.7498 0.6419 0.4313 0.7328 0.6216 0.7195 0.1111 0.5547 0.2604 0.1468 0.2222 0.0193 0.7464 0.4225 0.1488 0.7382 0.6472 0.6467 0.6951 0.3051 0.1138 0.2936 0.7020
0.8542 0.8563 0.6751 0.6163 0.8024 0.6740 0.6444 0.8313 0.7856 0.8358 0.8390 0.4046 0.8443 0.2811 0.6198 0.3777 0.6906 0.6414 0.3050 0.8569 0.8474 0.6066 0.1848 0.7980 0.8511 0.8431 0.4978 0.7524 0.7710 0.8524 0.6590 0.7711 0.7254 0.7242 0.8236 0.8104 0.8344 0.4103 0.8465 0.8524 0.8367 0.7682 0.7419 0.6332 0.8567 0.8522 0.1511 0.7581 0.8568 0.6654 0.8387 0.2237 0.8570 0.7819 0.6027 0.8458 0.7667 0.8369 0.2000 0.7136 0.4131 0.2560 0.3635 0.0378 0.8548 0.5940 0.2591 0.8494 0.7858 0.7854 0.8201 0.4675 0.2044 0.4539 0.8249
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
6 6 6 6 6 6 6 6 7 6 6 6 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 14.00307 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
1149.97218 2105.30191 2912.43542
0.99934 0.03645 0.00078 -0.03645 0.99932 0.00597 -0.00057 -0.00599 0.99998
1
0.07532 0.04114 0.02974
1.56938 0.85724 0.61967
90.15 221.37 279.16 332.92 362.83 370.67 452.90 460.24 544.55 617.83 668.49 719.99 771.80 852.40 938.38 975.87 1097.44 1130.98 1229.96 1291.30 1355.59 1377.06 1410.46 1446.73 1469.19 1496.35 1523.26 1588.45 1614.68 1625.34 1648.40 1684.92 1704.61 1713.23 1773.38 1800.35 1853.54 1861.67 1873.46 1876.47 1963.70 2013.61 2039.26 2069.61 2101.54 2119.19 2137.08 2181.25 2212.78 2222.51 2253.42 2263.43 2341.02 2348.34 2351.60 2358.11 2376.31 2411.10 2718.81 2771.25 4506.15 4571.77 4573.12 4596.36 4599.39 4632.60 4633.58 4668.29 4676.52 4716.03 4749.70 4751.73 4762.86 4845.78 4881.81
0.255761
0.265438
0.266383
0.220871
-479.392025
-479.382348
-479.381404
-479.426916
1.526480D-04
MUNgauss
RevisionA2.1
retrievium
12-Jun-2022
GDB_13 Smiles: CC1=CCC2=CCCN3CC3C12
RHF
6-31G(d)
(6D,10F)
C1
161.120450
|X|Y|Z|
25.102810 34.179198 13.098872
22.399554
11
|36.858105|
|12.687967|36.858105|
|7.568390|14.431843|36.858105|
|4.993671|8.076550|12.669119|36.858105|
|4.974360|7.999525|8.052538|12.499506|36.858105|
|3.757377|5.195580|5.254162|7.618579|14.431828|36.858105|
|3.266940|4.129033|3.896862|4.824497|7.457817|12.650450|36.858105|
|3.518008|4.238209|3.693569|4.141333|6.192477|7.334884|12.457399|36.858105|
|4.202605|4.888516|3.971282|4.110675|5.933811|5.951245|7.424565|13.111338|53.358707|
|4.510993|5.321689|4.383740|4.438503|6.133555|5.895704|6.380673|7.483478|17.964602|36.858105|
|6.118973|7.468501|5.314791|5.047893|7.278545|5.974640|5.896394|7.576703|18.054649|12.891928|36.858105|
|7.189856|12.487437|8.084953|7.704150|12.462825|7.409813|5.895384|6.372966|10.023363|7.189936|12.513111|36.858105|
|17.576553|8.894509|7.140515|4.601678|4.224050|3.283611|2.836836|2.965787|4.646661|3.687355|4.590796|5.373354|0.500000|
|17.517656|8.871749|5.868680|4.323539|4.485864|3.501239|3.143053|3.503323|5.623534|4.120923|5.758614|6.579033|0.301060|0.500000|
|17.540373|8.848139|5.944087|4.317699|4.494056|3.552824|3.201287|3.505097|5.994859|4.975218|6.462408|6.325444|0.301650|0.302563|0.500000|
|6.724702|8.974279|17.703891|8.391694|5.601837|4.128822|3.213579|3.057552|4.458214|3.615475|4.191067|5.614210|0.207824|0.146006|0.149385|0.500000|
|4.306812|6.259487|8.855399|17.487225|8.755464|6.465520|4.338830|3.745670|4.861114|3.661771|4.182873|6.104505|0.113558|0.109067|0.102171|0.196838|0.500000|
|4.189121|6.037191|8.773493|17.532107|8.755095|6.895638|4.510660|3.725896|5.029715|4.154793|4.338795|5.756106|0.110694|0.100258|0.105705|0.199754|0.303149|0.500000|
|3.257618|4.350484|4.724893|7.170695|9.294471|17.634291|8.742873|5.389139|6.131886|4.614535|4.514413|5.432001|0.081895|0.084055|0.085531|0.108188|0.181089|0.204894|0.500000|
|2.840582|3.493191|3.376378|4.181471|5.810034|8.983054|17.494651|8.969275|7.530733|4.709803|4.539832|4.691692|0.069867|0.077222|0.076536|0.079383|0.110781|0.109602|0.216606|0.500000|
|2.999771|3.685372|3.527324|4.258513|5.967971|8.987731|17.488405|8.867087|9.040446|6.511909|5.233403|4.886953|0.073309|0.079005|0.083708|0.082750|0.104800|0.117076|0.209713|0.306019|0.500000|
|3.602423|4.315298|3.723978|4.132415|6.034806|6.589309|8.850397|17.550871|12.615460|5.775604|6.881849|6.549771|0.084184|0.103187|0.096666|0.085617|0.107771|0.099794|0.138037|0.217269|0.173955|0.500000|
|2.985027|3.436384|3.056481|3.373633|4.616760|5.469110|8.969824|17.558986|12.656558|6.034712|5.638108|4.704271|0.071363|0.083248|0.083807|0.072456|0.086532|0.086801|0.123252|0.221449|0.218807|0.304538|0.500000|
|4.115305|4.459592|3.734960|3.652692|4.605133|4.454696|4.838982|5.626300|12.128343|17.687473|8.564266|5.350078|0.095581|0.104919|0.132383|0.089253|0.085685|0.097300|0.103311|0.106536|0.142876|0.127038|0.140324|0.500000|
|4.121629|5.134359|4.582540|4.964202|6.916776|7.135723|7.266826|6.861447|11.889095|17.726993|8.682718|6.693288|0.096974|0.102338|0.121965|0.104568|0.110710|0.135257|0.156375|0.143185|0.224872|0.146247|0.154591|0.292596|0.500000|
|6.902829|6.903260|4.768744|4.224332|5.391447|4.497333|4.477075|5.720699|12.361150|8.687517|17.665853|8.776903|0.138308|0.191008|0.219533|0.109518|0.100604|0.101992|0.100474|0.102195|0.113550|0.154288|0.130202|0.210355|0.171602|0.500000|
|6.396508|8.964651|6.437743|6.256941|8.864953|6.288592|5.409928|6.247647|8.959179|5.579591|9.061386|17.432072|0.136810|0.187077|0.150707|0.134616|0.157355|0.131453|0.133453|0.127772|0.120722|0.205409|0.130310|0.122855|0.141447|0.211935|0.500000|
479.352322
-2547.294175
942.564100
-69.218630
-1194.596382
714.948594
-479.647788
2.000616
4071BFFFFFFFFFF8
418F1FF7B7FFFFF8
4126A2E2B45D1740
41119DA400000000
C02E000000000000
41B19AD9ED000001