Version2.5
2023-01-07T10:13:39Z
10.1021/ja902302h
Gaussian16
RevisionB.01
RPOIRIER
29-Dec-2022
#N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2)
GDB_13 Smiles: CC1NCC2CC2CC=CC=C1
RHF
6-31G(d)
(6D,7F)
CC1NCC2CC2CC=CC=C1
C1[X(C11H17N)]
81
C1
214
CC1NCC2CC2CC=CC=C1
CC1C=CC=CCC2C(CN1)C2
CC1NCC2CC2CC=CC=C1
InChIKey=NJULMSYIOWKFAS-UHFFFAOYSA-N
InChI=1S/C11H17N/c1-9-5-3-2-4-6-10-7-11(10)8-12-9/h2-5,9-12H,6-8H2,1H3
InChI=1/C11H17N/c1-9-5-3-2-4-6-10-7-11(10)8-12-9/h2-5,9-12H,6-8H2,1H3
CC1NCC2CC2CC=CC=C1
C01[X(C11H17N1)]
81
C1
214
CC1NCC2CC2CC=CC=C1
C[C@@H]1CCCCC[C@H]2[C@@H](CN1)C2
C[C@@H]1CCCCC[C@@H]2C[C@@H]2CN1
InChIKey=PJXRHDOWZHNNCS-GMTAPVOTSA-N
InChI=1S/C11H21N/c1-9-5-3-2-4-6-10-7-11(10)8-12-9/h9-12H,2-8H2,1H3/t9-,10-,11-/m1/s1
InChI=1/C11H21N/c1-9-5-3-2-4-6-10-7-11(10)8-12-9/h9-12H,2-8H2,1H3/t9-,10-,11-/m1/s1
4.804847904066D+02
-2.568458215582D+03
724.2548978133
-480.8059705
1-A
2142.1360
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|
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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|A|A|A|
0.17375 0.17782 0.23796 0.25198 0.25393 0.27407 0.28014 0.28531 0.29783 0.30734 0.31883 0.32745 0.32947 0.33623 0.34220 0.35002 0.35691 0.36556 0.36913 0.38899 0.39433 0.42167 0.43573 0.44975 0.45604 0.46846 0.49314 0.50125 0.53690 0.58508 0.59987 0.60994 0.68823 0.69751 0.72656 0.72999 0.73782 0.78910 0.80020 0.80550 0.82498 0.82974 0.83943 0.87102 0.87467 0.87771 0.89334 0.90557 0.92074 0.92642 0.94038 0.96806 0.97409 0.98043 1.01309 1.02677 1.04269 1.04496 1.04861 1.08791 1.11430 1.13162 1.13578 1.14581 1.15794 1.16122 1.16837 1.17348 1.17919 1.18322 1.18545 1.19338 1.19829 1.21006 1.21805 1.23720 1.24535 1.26511 1.27405 1.27995 1.29048 1.33172 1.35548 1.38192 1.40200 1.42516 1.45417 1.48202 1.49667 1.55936 1.57157 1.65089 1.68119 1.71332 1.74289 1.75730 1.78201 1.83123 1.85748 1.88004 1.92614 1.93790 1.97901 1.98938 2.00213 2.03166 2.07446 2.09194 2.13208 2.14647 2.15743 2.19826 2.22110 2.24680 2.24973 2.29565 2.30342 2.32316 2.34491 2.35785 2.36782 2.39965 2.40976 2.42929 2.43775 2.46810 2.51852 2.53225 2.57454 2.58553 2.59192 2.62498 2.65943 2.67498 2.69213 2.71960 2.72644 2.77099 2.80425 2.80959 2.84620 2.88136 2.89039 2.91223 2.95018 2.97038 3.02408 3.04564 3.04812 3.09634 3.16167 3.19999 3.20886 3.25902 3.28042 3.34660 3.51845 4.39996 4.56186 4.58651 4.67407 4.68964 4.78245 4.82642 4.84241 4.91367 4.97115 5.05283 5.07561
13.90899
-0.5770 0.8389 0.4990
1.1338
|XX|YY|ZZ|XY|XZ|YZ|
-72.1715 -75.9727 -74.2453 0.9706 2.4357 -2.3568
|XX|YY|ZZ|XY|XZ|YZ|
1.9583 -1.8428 -0.1155 0.9706 2.4357 -2.3568
|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ|
-0.7090 -1.5898 0.4171 -2.5142 -2.1240 -3.6722 -1.4148 4.6810 -1.3599 -1.0175
|XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY|
-1649.8887 -1049.6638 -262.4268 0.9057 14.4479 6.8401 -4.5558 3.9101 -5.2434 -449.2426 -312.4977 -208.6156 1.6264 7.2225 6.8371
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|
82.2819 141.7664 151.9061 181.3309 214.2249 273.9431 280.7368 315.8642 344.1372 359.1847 407.9863 427.4466 452.4079 524.4963 559.9148 592.4377 675.4421 746.0236 818.9146 830.3985 841.4869 885.0162 891.4900 928.0093 935.8066 996.6279 1025.8780 1046.7983 1056.8542 1092.8516 1109.7524 1123.2829 1133.8427 1140.1581 1148.2130 1194.4918 1204.6774 1247.7672 1252.5576 1272.4938 1285.1734 1311.8220 1329.1331 1352.8156 1383.9106 1390.6196 1397.8280 1444.4575 1457.9087 1478.2955 1511.9786 1533.7276 1551.3949 1564.3882 1579.3736 1584.7612 1634.8954 1640.6277 1647.1264 1658.4925 1682.2905 1685.7785 1851.7872 1896.2243 3187.7657 3191.7419 3197.7357 3205.3067 3221.7013 3262.2609 3278.1974 3289.5473 3295.2856 3297.8045 3300.1628 3302.8847 3319.9237 3324.9176 3329.1520 3377.7894 3819.5095
2.8894 3.7545 2.9298 3.1084 3.3733 1.5165 1.6866 2.3311 2.6554 2.4347 2.8134 3.0933 2.7983 2.9503 2.4508 2.0023 2.4095 1.9906 2.3386 1.6783 2.8458 1.8120 1.8866 1.9267 1.2733 2.3001 2.1660 1.8283 1.7794 1.6908 1.5511 1.8128 1.4246 1.7057 2.2350 1.9116 1.5040 1.7725 1.7188 1.3305 1.5766 2.3915 1.4878 1.3176 1.1839 1.2221 1.1758 1.2868 1.2875 1.3255 1.3674 1.3459 1.4112 1.3483 1.5436 1.4857 1.0995 1.0490 1.0545 1.5163 1.1629 1.1801 6.2743 8.0270 1.0650 1.0733 1.0841 1.0414 1.0962 1.1023 1.0894 1.1013 1.0848 1.0803 1.0624 1.0880 1.0916 1.0947 1.0956 1.1164 1.0746
0.0115 0.0445 0.0398 0.0602 0.0912 0.0671 0.0783 0.1370 0.1853 0.1851 0.2759 0.3330 0.3374 0.4782 0.4527 0.4141 0.6477 0.6527 0.9240 0.6819 1.1873 0.8362 0.8834 0.9776 0.6570 1.3461 1.3431 1.1804 1.1710 1.1898 1.1255 1.3477 1.0791 1.3064 1.7361 1.6070 1.2860 1.6259 1.5888 1.2693 1.5343 2.4248 1.5486 1.4207 1.3359 1.3924 1.3536 1.5818 1.6124 1.7067 1.8418 1.8654 2.0012 1.9442 2.2686 2.1984 1.7316 1.6635 1.6856 2.4574 1.9392 1.9759 12.6764 17.0052 6.3762 6.4424 6.5311 6.3040 6.7036 6.9119 6.8980 7.0215 6.9407 6.9219 6.8174 6.9930 7.0889 7.1301 7.1543 7.5045 9.2368
0.2530 0.1269 0.5502 0.7085 0.1342 0.1820 0.4119 0.8515 0.3138 0.4671 1.8817 2.1063 3.9835 2.3464 0.3985 13.0697 13.6167 9.4161 7.0955 101.6735 9.7856 6.2387 16.0970 25.0106 3.8635 3.6962 7.4778 2.8442 1.0322 6.3406 9.6125 1.0803 1.5056 0.7974 3.5811 28.3929 0.9309 0.8012 8.1707 2.9100 2.0324 35.6008 0.8730 0.2375 10.6577 4.4610 1.5113 4.3768 27.5529 1.8347 14.6201 4.3053 0.7208 10.1297 9.6322 0.9526 4.0785 3.6600 1.4886 1.5107 15.8387 4.3196 2.3759 1.4178 18.5932 64.1026 23.7808 19.5868 75.1639 61.1730 3.1500 35.4074 2.7857 21.3583 15.8740 18.8983 21.8436 84.1009 36.8678 29.0762 5.6208
0.4619 4.6278 1.4448 0.3376 1.3013 0.6747 2.3286 3.0520 5.6301 1.3752 1.6404 2.3278 4.0680 4.4702 2.4477 3.2580 4.2382 2.2098 2.9260 13.6753 2.4457 11.8934 12.2338 9.3639 2.0886 4.5892 1.0594 6.2035 2.9241 3.8642 1.5754 8.0803 4.5008 5.6848 17.9864 1.6243 1.0897 1.3980 4.5914 0.8844 6.2444 1.4921 15.2803 4.7388 13.6543 3.9193 19.7471 1.9958 5.6659 3.0195 3.9814 2.2014 3.3420 0.9062 4.0603 6.1242 11.0422 20.2862 11.7924 4.1316 2.4804 5.1802 15.9477 78.5514 23.5479 145.4822 84.9896 111.6274 95.2093 58.1076 48.8085 54.3878 86.6044 11.1483 121.8205 67.2003 103.7929 68.7982 272.8666 91.8572 29.4746
0.6763 0.7500 0.5830 0.7229 0.6602 0.6667 0.5955 0.4327 0.6344 0.7044 0.7500 0.6957 0.1758 0.3728 0.4962 0.7246 0.2614 0.0789 0.6869 0.4477 0.6788 0.3938 0.7436 0.2630 0.7275 0.5693 0.6932 0.2552 0.4512 0.6825 0.7300 0.3062 0.7026 0.3580 0.3956 0.6479 0.7397 0.7337 0.7493 0.7138 0.5327 0.7448 0.4501 0.6403 0.7470 0.7208 0.6010 0.7492 0.6633 0.4956 0.6124 0.7186 0.7327 0.1863 0.6685 0.2999 0.7370 0.7270 0.7429 0.5264 0.7321 0.7431 0.7275 0.1218 0.7497 0.2502 0.3447 0.0377 0.2868 0.6864 0.5603 0.6331 0.6914 0.7094 0.1561 0.7485 0.2886 0.5116 0.1078 0.5289 0.2117
0.8069 0.8571 0.7365 0.8392 0.7953 0.8001 0.7464 0.6040 0.7763 0.8266 0.8571 0.8205 0.2990 0.5431 0.6633 0.8403 0.4144 0.1462 0.8144 0.6185 0.8087 0.5650 0.8529 0.4165 0.8423 0.7255 0.8188 0.4067 0.6219 0.8113 0.8439 0.4689 0.8253 0.5273 0.5669 0.7863 0.8504 0.8464 0.8567 0.8330 0.6951 0.8537 0.6208 0.7807 0.8552 0.8377 0.7508 0.8566 0.7976 0.6627 0.7596 0.8363 0.8457 0.3140 0.8013 0.4614 0.8486 0.8419 0.8525 0.6897 0.8453 0.8526 0.8423 0.2171 0.8570 0.4003 0.5126 0.0726 0.4457 0.8141 0.7182 0.7753 0.8175 0.8300 0.2701 0.8562 0.4479 0.6769 0.1946 0.6918 0.3494
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 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
12.00000 12.00000 14.00307 12.00000 12.00000 12.00000 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
1407.04623 2180.90903 3167.89220
0.99974 -0.02235 0.00344 0.02239 0.99970 -0.00983 -0.00322 0.00990 0.99995
1
0.06156 0.03971 0.02734
1.28265 0.82752 0.56970
118.39 203.97 218.56 260.89 308.22 394.14 403.92 454.46 495.14 516.79 587.00 615.00 650.91 754.63 805.59 852.39 971.81 1073.36 1178.24 1194.76 1210.71 1273.34 1282.66 1335.20 1346.42 1433.93 1476.01 1506.11 1520.58 1572.37 1596.69 1616.15 1631.35 1640.43 1652.02 1718.61 1733.26 1795.26 1802.15 1830.83 1849.08 1887.42 1912.33 1946.40 1991.14 2000.79 2011.16 2078.25 2097.61 2126.94 2175.40 2206.69 2232.11 2250.81 2272.37 2280.12 2352.25 2360.50 2369.85 2386.20 2420.44 2425.46 2664.31 2728.24 4586.48 4592.20 4600.83 4611.72 4635.31 4693.67 4716.59 4732.92 4741.18 4744.81 4748.20 4752.11 4776.63 4783.81 4789.91 4859.89 5495.42
0.280136
0.290685
0.291629
0.244509
-480.525835
-480.515285
-480.514341
-480.561461
1.580413D-04
MUNgauss
RevisionA2.1
retrievium
07-Jan-2023
GDB_13 Smiles: CC1NCC2CC2CC=CC=C1
RHF
6-31G(d)
(6D,10F)
C1
163.136100
|X|Y|Z|
27.317037 34.597780 14.103373
23.710185
11
|36.858105|
|12.457237|36.858105|
|7.766959|13.082084|53.358707|
|6.229935|7.680258|17.802269|36.858105|
|4.221090|5.101581|10.672457|12.602746|36.858105|
|3.367273|3.857590|6.829179|7.262334|12.713859|36.858105|
|3.471081|4.311497|7.864086|7.224684|12.650003|12.699917|36.858105|
|3.488973|4.495309|7.295720|6.084424|7.159663|7.253205|12.512927|36.858105|
|3.572572|4.902939|7.550450|5.230877|5.554480|4.895133|7.535692|12.630459|36.858105|
|4.083062|5.966886|7.988029|5.007194|4.661730|3.984066|5.342130|7.521730|14.393848|36.858105|
|5.016843|7.408922|8.234405|5.300999|4.376193|3.789192|4.576085|6.104106|7.561646|12.766709|36.858105|
|7.581993|12.441713|10.237228|6.195141|4.512093|3.741344|4.241964|5.000627|5.531254|7.522733|14.389618|36.858105|
|17.583281|8.841679|9.816772|5.722288|4.088084|3.216907|3.279319|3.161904|3.234126|3.576285|4.079542|5.514613|0.500000|
|17.544526|8.793016|7.644465|4.676930|3.442803|2.869602|2.974746|3.073734|3.209266|3.753671|4.709072|6.927760|0.300374|0.500000|
|17.540794|8.748221|9.278034|6.687236|4.375967|3.601239|3.541084|3.536909|3.435247|3.793664|4.720176|6.845164|0.301002|0.301985|0.500000|
|8.987517|17.524744|12.742013|5.673914|4.309964|3.329455|3.803723|3.965945|4.613689|5.798566|6.522087|8.972040|0.215131|0.216720|0.174013|0.500000|
|5.760915|9.472940|25.994191|9.460599|7.863753|5.065244|6.587365|6.198753|7.098756|7.270125|6.407905|6.880952|0.150575|0.128069|0.142016|0.235137|0.500000|
|6.394981|6.470571|12.427699|17.539172|8.948750|6.177405|5.454221|4.594095|4.029481|3.934430|4.246853|5.093118|0.174401|0.131113|0.205850|0.137984|0.184731|0.500000|
|6.005906|7.271746|12.213813|17.509909|8.905944|6.972077|6.790316|6.691050|5.411589|5.293939|6.145797|7.171734|0.141403|0.130959|0.191990|0.145848|0.203730|0.303692|0.500000|
|3.905525|4.564818|9.481746|8.761820|17.671741|8.680827|8.691000|5.409757|4.674757|4.021593|3.704055|3.855952|0.110498|0.089189|0.109442|0.112659|0.197175|0.212558|0.173062|0.500000|
|2.911653|3.237316|5.580950|5.437813|8.557410|17.703413|8.545398|5.436242|4.017747|3.323771|3.134308|3.101853|0.079054|0.069991|0.085858|0.079847|0.115364|0.140043|0.141399|0.212739|0.500000|
|3.388884|3.782494|6.282090|6.794497|8.603063|17.680052|8.606506|6.811099|4.538185|3.844648|3.863069|3.836620|0.087859|0.080982|0.103998|0.089069|0.124868|0.166464|0.210170|0.171661|0.293362|0.500000|
|3.031444|3.706109|6.589793|5.448181|8.701078|8.696162|17.658636|8.713028|6.721770|4.745652|3.894899|3.585331|0.081380|0.073421|0.084257|0.094994|0.157828|0.123034|0.138248|0.219162|0.213106|0.171938|0.500000|
|2.926474|3.596204|5.587601|4.604546|5.448473|6.234270|8.952534|17.498346|8.971915|5.888306|4.896655|4.023489|0.074514|0.073326|0.082886|0.090554|0.128155|0.103721|0.139951|0.122846|0.141379|0.168626|0.212162|0.500000|
|3.845199|4.887827|7.498925|6.659160|6.713833|6.913385|8.840383|17.604315|8.922565|7.123217|7.060794|5.857000|0.093734|0.093925|0.111751|0.114255|0.162927|0.139118|0.237779|0.137201|0.140617|0.208621|0.172314|0.304287|0.500000|
|3.089694|4.071327|6.318914|4.320574|4.840862|4.354854|6.586852|8.656053|17.647616|9.244316|5.494389|4.332220|0.079977|0.078036|0.081881|0.111344|0.164943|0.096657|0.118833|0.121005|0.104622|0.109007|0.190171|0.211824|0.172348|0.500000|
|3.706069|5.210064|6.749507|4.090127|3.864641|3.325800|4.306499|5.467859|9.233620|17.637617|8.728137|6.090707|0.092342|0.097556|0.093328|0.154742|0.168875|0.093470|0.115789|0.097334|0.079829|0.088412|0.112693|0.129483|0.141480|0.226960|0.500000|
|4.188632|5.425348|6.209795|4.283257|3.678647|3.381140|3.937424|5.310275|6.129782|8.750623|17.637135|9.264996|0.096029|0.114038|0.113393|0.136666|0.131219|0.099818|0.140509|0.087447|0.079102|0.098341|0.094697|0.128123|0.174540|0.131406|0.193145|0.500000|
|7.409360|8.585491|7.694107|5.138607|3.823084|3.325992|3.581705|4.146955|4.346569|5.500498|9.313779|17.651770|0.145423|0.211627|0.201148|0.186699|0.140276|0.126765|0.169897|0.092044|0.077998|0.097509|0.085092|0.097210|0.137298|0.098426|0.131358|0.230448|0.500000|
480.485261
-2568.459397
952.827785
-69.914567
-1205.060919
724.254950
-480.805969
2.000667
4044000000000004
41870E21EFFFFFFE
4120651271C71C70
4114038FFFFFFFFF
C010000000000000
41B21C045B000001