Version2.5
2022-09-30T21:18:43Z
10.1021/ja902302h
Gaussian16
RevisionB.01
SBUNGAY
11-Sep-2022
#N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2)
GDB_13 Smiles: CC1CC2CC(C)(C=C)C3C2N13
RHF
6-31G(d)
(6D,7F)
CC1CC2CC(C)(C=C)C3C2N13
C1[X(C11H17N)]
81
C1
214
CC1CC2CC(C)(C=C)C3C2N13
C=CC1(C)CC2C3C1N3C(C2)C
CC1CC2CC(C)(C=C)C3C2N13
InChIKey=CCULUBVGFSQMBG-UHFFFAOYSA-N
InChI=1S/C11H17N/c1-4-11(3)6-8-5-7(2)12-9(8)10(11)12/h4,7-10H,1,5-6H2,2-3H3
InChI=1/C11H17N/c1-4-11(3)6-8-5-7(2)12-9(8)10(11)12/h4,7-10H,1,5-6H2,2-3H3
CC1CC2CC(C)(C=C)C3C2N13
C01[X(C11H17N1)]
81
C1
214
CC1CC2CC(C)(C=C)C3C2N13
CC[C@]1(C)C[C@H]2[C@H]3[C@@H]1[N@]3[C@H](C2)C
CC[C@]1(C)C[C@@H]2C[C@H](C)[N@]3[C@@H]2[C@@H]13
InChIKey=OKRBXHDKAYHTSC-KUYXLPFXSA-N
InChI=1S/C11H19N/c1-4-11(3)6-8-5-7(2)12-9(8)10(11)12/h7-10H,4-6H2,1-3H3/t7-,8-,9-,10-,11+,12-/m0/s1
InChI=1/C11H19N/c1-4-11(3)6-8-5-7(2)12-9(8)10(11)12/h7-10H,4-6H2,1-3H3/t7-,8-,9-,10-,11+,12-/m0/s1
4.805789656309D+02
-2.644060952405D+03
762.0673970916
-480.812491
1-A
1819.4576
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|
-15.54497 -11.24887 -11.24453 -11.24369 -11.23996 -11.23049 -11.22489 -11.21774 -11.21660 -11.21605 -11.20974 -11.20041 -1.29107 -1.11393 -1.06312 -1.04114 -0.99587 -0.92776 -0.89017 -0.87537 -0.81372 -0.77153 -0.75722 -0.71910 -0.68277 -0.63489 -0.62666 -0.60704 -0.59193 -0.58675 -0.56389 -0.55488 -0.54632 -0.53338 -0.52744 -0.51180 -0.49544 -0.47941 -0.46099 -0.44864 -0.44167 -0.42568 -0.41258 -0.35660 -0.35218
|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|
0.18025 0.22810 0.24411 0.25456 0.26238 0.28083 0.29202 0.29577 0.30139 0.30843 0.32236 0.32633 0.32655 0.33870 0.34145 0.34830 0.35641 0.36409 0.36567 0.37963 0.39617 0.40471 0.41515 0.43825 0.45885 0.46465 0.48045 0.50192 0.52357 0.53648 0.58349 0.58394 0.67825 0.70859 0.73219 0.73904 0.76468 0.77670 0.79832 0.81359 0.82156 0.84758 0.86210 0.86904 0.87638 0.88181 0.90321 0.91654 0.92117 0.93233 0.93617 0.94953 0.97811 0.99495 1.00642 1.03231 1.04675 1.06115 1.08662 1.10647 1.11249 1.12413 1.13400 1.13949 1.15228 1.16249 1.16900 1.17647 1.18614 1.18934 1.20132 1.20430 1.22164 1.22766 1.23431 1.24521 1.25021 1.26808 1.26990 1.28774 1.30068 1.31715 1.34203 1.36213 1.39646 1.42374 1.46930 1.52330 1.53598 1.55608 1.60103 1.68706 1.73225 1.74446 1.80162 1.84324 1.88176 1.91005 1.93669 1.95736 1.99520 2.01708 2.02198 2.05544 2.07273 2.09085 2.11651 2.14115 2.16938 2.17578 2.18443 2.21022 2.22786 2.27272 2.27996 2.29291 2.30806 2.31096 2.35554 2.40461 2.41146 2.41592 2.43358 2.45572 2.47098 2.51019 2.53055 2.54496 2.56662 2.59288 2.62587 2.64180 2.66379 2.68850 2.70939 2.74832 2.77540 2.79959 2.82644 2.84216 2.88084 2.90117 2.91684 2.92243 2.94128 2.96857 3.01882 3.04175 3.06676 3.10831 3.14439 3.17492 3.20453 3.23179 3.26911 3.32698 3.44316 4.50547 4.58681 4.65576 4.70573 4.70861 4.80502 4.82868 4.94067 4.98883 5.06896 5.20636 5.23026
14.48804
-0.8468 -0.1085 1.3121
1.5654
|XX|YY|ZZ|XY|XZ|YZ|
-76.1055 -72.8666 -75.5879 0.6994 3.0479 -1.3175
|XX|YY|ZZ|XY|XZ|YZ|
-1.2521 1.9867 -0.7346 0.6994 3.0479 -1.3175
|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ|
11.3884 -3.5587 2.2900 -0.7175 -0.8496 5.8209 -7.0157 2.6294 0.5408 -3.5521
|XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY|
-1247.3434 -764.6535 -474.3518 12.8828 3.8589 -18.6720 1.5730 9.0798 -2.6797 -343.3647 -287.7595 -208.8227 -3.5983 0.1952 -0.1697
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|
85.6525 110.0593 151.5483 179.8997 234.7260 287.1623 321.4708 329.0183 341.6305 348.5642 429.9357 467.4334 509.7978 544.2197 616.3213 660.8651 719.8689 758.4372 784.2343 821.8681 852.7067 887.5659 937.4854 962.1091 969.2256 1015.4811 1028.4923 1064.7949 1066.4477 1077.9422 1092.1051 1110.0880 1152.5213 1156.4187 1163.4453 1178.5280 1209.1543 1230.6915 1244.3240 1258.1184 1287.0882 1334.1958 1347.0058 1382.4976 1401.7536 1424.0772 1445.5806 1455.0352 1461.5357 1470.8540 1493.4275 1509.9316 1529.6045 1549.3334 1559.1880 1568.7996 1593.4548 1639.7963 1641.0070 1642.5678 1649.4497 1651.8425 1659.8194 1866.4464 3197.7683 3198.7978 3211.6126 3216.5759 3227.0709 3256.0730 3262.8323 3266.1782 3268.1666 3275.3888 3278.7797 3313.0212 3322.2703 3325.4434 3339.8849 3341.4081 3410.9065
2.7799 2.6041 2.6622 2.7884 1.1254 2.1356 1.4637 1.4946 2.3873 2.2595 2.2191 2.2903 2.6203 3.8951 2.9031 3.8590 2.8615 2.2208 2.7519 3.8422 3.1373 3.3528 2.1253 1.9560 2.0434 1.6255 2.0365 1.7268 1.3806 2.6104 1.5251 2.0421 1.2846 1.4115 1.5812 1.6844 2.4393 1.3717 2.0493 1.6045 1.9787 2.0286 1.5544 2.0763 1.5297 1.6643 1.6035 1.2965 1.3226 1.4000 1.6264 1.3918 1.4252 1.8817 1.3185 1.3777 1.2117 1.0500 1.0539 1.0650 1.0633 1.0819 1.0928 4.2208 1.0812 1.0366 1.0486 1.0701 1.0662 1.0903 1.1022 1.1000 1.0997 1.1035 1.0966 1.0835 1.0966 1.0885 1.0941 1.0723 1.1156
0.0120 0.0186 0.0360 0.0532 0.0365 0.1038 0.0891 0.0953 0.1642 0.1617 0.2417 0.2948 0.4012 0.6797 0.6497 0.9930 0.8737 0.7527 0.9972 1.5291 1.3440 1.5562 1.1005 1.0668 1.1310 0.9876 1.2692 1.1535 0.9251 1.7871 1.0717 1.4827 1.0053 1.1121 1.2611 1.3784 2.1013 1.2241 1.8694 1.4964 1.9313 2.1276 1.6617 2.3381 1.7709 1.9886 1.9743 1.6172 1.6645 1.7844 2.1372 1.8696 1.9647 2.6613 1.8886 1.9978 1.8127 1.6634 1.6721 1.6930 1.7045 1.7394 1.7738 8.6631 6.5142 6.2493 6.3725 6.5233 6.5422 6.8107 6.9133 6.9139 6.9203 6.9751 6.9461 7.0067 7.1313 7.0921 7.1904 7.0538 7.6474
0.0837 0.1865 0.1400 0.2411 0.0674 0.3764 0.1256 0.3949 1.4551 0.4225 0.2306 0.5448 0.0953 0.5689 1.9660 2.8536 5.6501 19.9906 3.3953 0.0231 8.1053 0.2611 5.4070 0.9067 0.3352 1.1522 0.9147 5.3889 55.3140 1.6735 2.0884 1.4852 4.8218 4.2924 1.0044 28.2707 10.1063 3.5596 4.6917 5.2743 11.9819 1.3513 1.7316 2.8212 10.9443 9.0814 1.0954 0.8497 0.7047 7.6025 14.4543 0.8682 14.2424 6.7226 6.7637 6.5117 3.1388 0.9618 2.5393 3.5130 1.0011 1.5117 3.0701 9.6868 27.1441 26.9571 44.8838 28.6199 62.9537 21.9240 50.1471 60.9277 23.2632 25.0943 49.5194 20.4346 24.3040 36.4978 62.4042 3.1485 21.2280
1.5937 5.2473 0.7630 1.2029 0.7068 1.1328 1.1641 2.5990 1.1379 0.6125 2.5884 2.1212 4.7387 3.3712 6.6331 2.5589 1.3685 9.1582 5.9678 8.8205 3.0887 8.4289 6.0969 7.7367 1.5276 3.3503 4.8419 4.0884 2.3299 3.2422 5.7940 7.6022 4.0975 6.1939 1.2247 5.7516 3.3592 0.9236 7.5980 3.7227 7.0913 1.5998 2.6759 1.4856 1.1811 2.1570 5.6054 12.0140 5.4535 5.6641 5.0522 4.1045 5.1237 3.6614 1.7694 1.8802 15.1393 23.7753 13.5957 16.5773 4.2587 8.5654 10.0313 28.4159 59.0851 71.3596 83.4410 97.5681 130.8484 95.2982 64.0841 73.9778 96.5953 60.6735 40.0627 39.0082 27.9971 82.2263 111.4476 188.1608 60.4064
0.7346 0.7420 0.6954 0.7500 0.7499 0.6620 0.6726 0.6189 0.1346 0.6611 0.2956 0.7218 0.1695 0.7487 0.1954 0.7335 0.3793 0.1799 0.7439 0.0977 0.1833 0.0310 0.4943 0.6253 0.3747 0.6039 0.7330 0.7487 0.7428 0.7498 0.7278 0.6548 0.5941 0.5610 0.7400 0.7386 0.7467 0.5577 0.7442 0.6366 0.7095 0.4578 0.7488 0.7499 0.2370 0.4927 0.7500 0.2708 0.5338 0.3439 0.5019 0.6558 0.5708 0.3164 0.6691 0.6388 0.3846 0.6413 0.7492 0.7324 0.7487 0.6836 0.6963 0.1363 0.7216 0.0198 0.0842 0.1482 0.1999 0.2472 0.6594 0.7210 0.3828 0.7150 0.7233 0.7004 0.6930 0.7063 0.1718 0.1137 0.6826
0.8470 0.8519 0.8203 0.8571 0.8571 0.7967 0.8042 0.7646 0.2372 0.7960 0.4564 0.8384 0.2899 0.8563 0.3270 0.8463 0.5500 0.3049 0.8531 0.1780 0.3098 0.0602 0.6616 0.7695 0.5451 0.7531 0.8459 0.8563 0.8524 0.8570 0.8424 0.7914 0.7453 0.7187 0.8506 0.8496 0.8550 0.7160 0.8533 0.7780 0.8301 0.6280 0.8563 0.8571 0.3832 0.6601 0.8571 0.4261 0.6960 0.5118 0.6684 0.7921 0.7268 0.4807 0.8018 0.7796 0.5555 0.7814 0.8566 0.8455 0.8563 0.8121 0.8210 0.2399 0.8383 0.0388 0.1553 0.2582 0.3332 0.3964 0.7948 0.8379 0.5536 0.8338 0.8395 0.8238 0.8186 0.8279 0.2932 0.2042 0.8114
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 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
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
1347.73588 1893.86917 2291.74438
0.99868 0.05032 0.01009 -0.05020 0.99867 -0.01174 -0.01067 0.01122 0.99988
1
0.06427 0.04573 0.03779
1.33909 0.95294 0.78750
123.23 158.35 218.04 258.84 337.72 413.16 462.52 473.38 491.53 501.51 618.58 672.53 733.49 783.01 886.75 950.84 1035.73 1091.22 1128.34 1182.48 1226.85 1277.01 1348.83 1384.26 1394.50 1461.05 1479.77 1532.00 1534.38 1550.92 1571.30 1597.17 1658.22 1663.83 1673.94 1695.64 1739.70 1770.69 1790.30 1810.15 1851.83 1919.61 1938.04 1989.11 2016.81 2048.93 2079.87 2093.47 2102.82 2116.23 2148.71 2172.45 2200.76 2229.15 2243.32 2257.15 2292.63 2359.30 2361.04 2363.29 2373.19 2376.63 2388.11 2685.40 4600.88 4602.36 4620.79 4627.94 4643.04 4684.76 4694.49 4699.30 4702.16 4712.55 4717.43 4766.70 4780.01 4784.57 4805.35 4807.54 4907.53
0.279387
0.289674
0.290618
0.244099
-480.533104
-480.522817
-480.521873
-480.568392
1.560255D-04
MUNgauss
RevisionA2.1
retrievium
30-Sep-2022
GDB_13 Smiles: CC1CC2CC(C)(C=C)C3C2N13
RHF
6-31G(d)
(6D,10F)
C1
163.136100
|X|Y|Z|
24.065280 29.836646 18.710784
23.772652
8
|36.858105|
|12.515926|36.858105|
|7.296082|12.323592|36.858105|
|5.091589|7.734065|12.297421|36.858105|
|4.432817|5.588982|7.472055|12.397333|36.858105|
|4.937359|5.759973|6.079947|7.718802|12.250535|36.858105|
|3.599989|3.996573|4.124919|5.180153|7.507785|12.333168|36.858105|
|5.500091|5.382696|5.403551|5.469578|7.283173|12.564086|7.776294|36.858105|
|4.805965|4.502945|4.878558|4.661953|6.142499|7.462400|5.666731|14.437309|36.858105|
|5.574628|7.288950|6.324089|7.976888|7.849526|12.343570|7.706220|7.426303|5.046338|36.858105|
|5.165410|8.066490|7.780265|12.342103|7.880522|7.679687|5.487474|5.211046|4.096677|12.916906|36.858105|
|7.596749|13.034630|7.861059|7.929392|6.013527|7.024408|4.877727|5.679053|4.324975|13.032822|13.291345|53.358707|
|17.534085|8.863102|6.588464|4.443830|3.860887|4.031179|3.067154|4.483138|4.251820|4.324862|4.250769|7.574407|0.500000|
|17.561168|8.859415|5.398150|4.240448|3.755703|4.323617|3.341525|4.736243|4.067386|5.149229|4.656484|9.559198|0.301268|0.500000|
|17.626682|8.755733|6.615722|4.948595|4.759507|5.629949|4.008391|7.244361|6.331952|5.724616|4.849182|9.015369|0.302051|0.300745|0.500000|
|9.033024|17.543146|8.887828|6.254783|4.470859|4.440420|3.345204|4.124053|3.592159|5.618361|6.784493|12.927235|0.219113|0.216501|0.174476|0.500000|
|5.930898|8.749502|17.556412|8.693010|5.629513|4.561522|3.388780|4.154014|3.930840|4.789431|6.071404|8.094515|0.166380|0.129170|0.144022|0.232408|0.500000|
|7.133045|8.696347|17.579741|8.712229|7.436136|6.119156|4.137638|6.120862|6.049191|5.528369|5.858142|8.290419|0.187864|0.142174|0.204110|0.178830|0.303751|0.500000|
|4.100453|5.800131|8.667605|17.583833|8.730224|5.597455|4.318036|4.244297|3.825443|5.721391|8.628597|7.897210|0.104594|0.097893|0.109255|0.146399|0.224406|0.185246|0.500000|
|3.577931|4.399472|5.490431|8.851036|17.541020|8.821314|7.664092|5.586667|4.883459|6.453467|6.747683|6.693355|0.088371|0.087603|0.104756|0.103955|0.126784|0.147748|0.221256|0.500000|
|4.222871|4.961003|6.975500|8.687306|17.595481|8.552290|6.012697|6.974748|7.009093|5.698025|5.643476|6.574804|0.106406|0.097701|0.129329|0.112039|0.153103|0.226188|0.197910|0.304058|0.500000|
|3.213298|3.480320|3.741158|4.563316|6.873286|8.767550|17.562799|6.951251|5.864224|5.557670|4.430832|5.402654|0.078291|0.082075|0.100296|0.082065|0.087324|0.108119|0.110051|0.204906|0.171854|0.500000|
|3.489340|3.699457|3.608126|4.229707|5.450810|8.707682|17.544712|7.229113|5.234010|6.821329|4.699725|6.180751|0.082122|0.092935|0.108792|0.087088|0.083616|0.100722|0.099340|0.148798|0.129213|0.301617|0.500000|
|3.256884|3.746922|3.878881|5.137765|6.849291|8.733717|17.540807|5.585446|4.373271|7.239814|5.742584|6.403452|0.078005|0.085093|0.096724|0.089902|0.090815|0.103868|0.124331|0.222458|0.147040|0.300510|0.301089|0.500000|
|5.652524|5.113319|4.620569|4.540608|5.389362|8.708874|6.625690|17.645419|9.256152|6.986750|4.729201|7.597316|0.124489|0.144890|0.210519|0.111365|0.102060|0.138635|0.100717|0.123256|0.139970|0.158375|0.199757|0.138728|0.500000|
|4.218297|4.172883|4.929641|4.815572|6.651740|6.655409|5.236908|9.030622|17.720309|4.516847|3.942561|5.353828|0.107960|0.098479|0.143852|0.094546|0.112921|0.175664|0.113095|0.148112|0.246335|0.159823|0.127157|0.116975|0.173939|0.500000|
|4.485547|3.933141|4.068932|3.761521|4.570251|5.419656|4.512966|9.132926|17.709736|4.137070|3.423780|5.061191|0.113676|0.108621|0.165704|0.089880|0.094905|0.137249|0.088522|0.106374|0.141216|0.129667|0.123221|0.100483|0.222916|0.290083|0.500000|
|4.677378|5.538993|4.697446|5.599962|5.700886|8.555383|7.450961|6.127678|4.317421|17.689086|8.515401|12.355203|0.103212|0.129076|0.133261|0.129043|0.105975|0.117787|0.124219|0.144224|0.123665|0.145806|0.210454|0.205052|0.178347|0.106281|0.102883|0.500000|
|4.169984|5.986500|5.756604|8.264637|5.889345|5.630588|4.667284|4.086885|3.348371|8.348962|17.687946|11.885129|0.099278|0.109250|0.107515|0.158842|0.140206|0.125607|0.207845|0.157974|0.125075|0.107159|0.114115|0.144802|0.106266|0.090613|0.079979|0.197344|0.500000|
480.578718
-2644.059884
990.540019
-69.938792
-1242.879940
762.067452
-480.812488
2.000486
4060000000000002
4182F9B67FFFFFFC
411AFCBF49F49F44
40D6BBC000000001
C010000000000000
4136C69AFFFFFFFE