Version2.6 2023-02-13T12:35:59Z 10.1021/ja902302h Gaussian16 RevisionB.01 DOC1ROB 27-Jan-2023 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) GDB_13 Smiles: CCC1=NN(C)C(CCC1)C=C RHF 6-31G(d) (6D,7F) CCC1=NN(C)C(CCC1)C=C C1[X(C10H18N2)] 84 C1 216 CCC1=NN(C)C(CCC1)C=C C=CC1CCCC(=NN1C)CC CCC1=NN(C)C(CCC1)C=C InChIKey=KGDBPGWMLNHOBP-UHFFFAOYSA-N InChI=1S/C10H18N2/c1-4-9-7-6-8-10(5-2)12(3)11-9/h5,10H,2,4,6-8H2,1,3H3 InChI=1/C10H18N2/c1-4-9-7-6-8-10(5-2)12(3)11-9/h5,10H,2,4,6-8H2,1,3H3 CCC1=NN(C)C(CCC1)C=C C01[X(C10H18N2)] 84 C1 216 CCC1=NN(C)C(CCC1)C=C CC[C@@H]1CCC[C@H](N(N1)C)CC CC[C@@H]1CCC[C@@H](CC)N(C)N1 InChIKey=BZCUTSVJVQZWFF-NXEZZACHSA-N InChI=1S/C10H22N2/c1-4-9-7-6-8-10(5-2)12(3)11-9/h9-11H,4-8H2,1-3H3/t9-,10-/m1/s1 InChI=1/C10H22N2/c1-4-9-7-6-8-10(5-2)12(3)11-9/h9-11H,4-8H2,1-3H3/t9-,10-/m1/s1 4.976213971515D+02 -2.650220184982D+03 744.6869044067 -497.9856637 1-A 2430.5914 46 170 216 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35.3565 44.7972 22.2058 11.2882 24.2410 1.3314 0.4421 6.6493 0.0929 0.9632 0.4997 0.6475 0.8239 1.0449 2.7739 2.5534 2.7915 3.4427 1.4803 1.2224 4.0928 3.7716 2.7589 4.6238 2.2313 4.6452 10.2854 2.8568 5.1746 2.8554 0.4553 1.6800 5.6088 2.6519 0.9372 7.5768 3.1523 3.9073 5.4417 3.1176 2.8884 1.7187 1.1313 2.6289 8.5037 4.8027 3.1880 2.2393 11.2230 7.8714 7.3323 7.6851 22.5783 8.3232 3.8469 0.6557 3.5070 4.6892 5.0642 11.1608 6.1813 24.5191 11.6015 13.4881 21.5465 15.4048 4.4983 4.6178 14.6493 46.2244 30.8013 25.9996 77.0889 53.9476 73.7200 83.5166 102.4216 123.6031 110.4861 171.5453 54.0852 54.3214 73.0459 85.5536 29.4328 61.8130 31.7223 136.2582 90.4185 0.7059 0.7463 0.7487 0.7483 0.6499 0.7495 0.3039 0.3438 0.3372 0.6410 0.3997 0.6572 0.7410 0.1995 0.7484 0.1315 0.0541 0.0668 0.6675 0.2568 0.6357 0.0651 0.3271 0.5033 0.5617 0.7288 0.3754 0.3600 0.7130 0.7480 0.7148 0.3706 0.6939 0.6581 0.5354 0.5859 0.5142 0.7409 0.6867 0.5336 0.7426 0.3966 0.6671 0.5857 0.7482 0.7363 0.2851 0.4872 0.6362 0.3913 0.7153 0.7227 0.5200 0.6006 0.3275 0.7467 0.7227 0.7465 0.7418 0.7476 0.7496 0.4982 0.7406 0.7492 0.1843 0.3211 0.4402 0.1464 0.0784 0.2069 0.2047 0.6887 0.0757 0.2669 0.1496 0.7435 0.6631 0.7485 0.3195 0.7395 0.7438 0.4663 0.1872 0.5829 0.8276 0.8547 0.8563 0.8561 0.7878 0.8568 0.4662 0.5117 0.5043 0.7812 0.5711 0.7931 0.8512 0.3327 0.8561 0.2324 0.1026 0.1252 0.8006 0.4086 0.7773 0.1222 0.4930 0.6696 0.7194 0.8431 0.5459 0.5294 0.8325 0.8558 0.8337 0.5408 0.8193 0.7938 0.6974 0.7389 0.6791 0.8512 0.8143 0.6958 0.8523 0.5680 0.8003 0.7387 0.8559 0.8481 0.4437 0.6552 0.7777 0.5625 0.8341 0.8390 0.6842 0.7505 0.4935 0.8550 0.8390 0.8549 0.8517 0.8556 0.8569 0.6651 0.8510 0.8566 0.3113 0.4861 0.6113 0.2554 0.1454 0.3429 0.3398 0.8156 0.1408 0.4214 0.2603 0.8529 0.7975 0.8562 0.4842 0.8503 0.8531 0.6361 0.3154 0.7365 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 6 6 6 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.00000 12.00000 12.00000 14.00307 14.00307 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 1.00783 1237.13379 2846.57267 3543.08831 0.99998 0.00064 0.00554 -0.00067 0.99998 0.00581 -0.00554 -0.00581 0.99997 1 0.07001 0.03043 0.02445 1.45881 0.63400 0.50937 85.01 116.86 167.97 195.96 230.18 282.12 377.27 390.42 413.08 470.83 485.14 499.14 559.29 625.89 709.29 721.05 737.79 827.87 915.54 989.62 1079.41 1181.38 1251.74 1275.63 1331.00 1423.87 1449.35 1514.60 1527.52 1555.90 1596.08 1601.92 1651.13 1669.87 1697.22 1720.08 1739.80 1781.28 1817.29 1840.26 1888.64 1913.03 1969.00 1985.11 2023.87 2038.89 2067.35 2090.22 2151.67 2170.94 2193.49 2218.57 2230.86 2259.25 2303.79 2317.40 2332.57 2338.62 2352.21 2356.08 2360.09 2365.98 2367.56 2377.86 2701.41 2795.82 4566.31 4571.49 4591.13 4592.35 4603.18 4604.75 4625.62 4627.53 4652.65 4666.99 4691.78 4716.22 4726.27 4747.29 4771.43 4781.01 4801.04 4900.61 0.289626 0.301590 0.302534 0.251868 -497.696037 -497.684074 -497.683130 -497.733796 1.699346D-04 MUNgauss RevisionA2.1 retrievium 13-Feb-2023 GDB_13 Smiles: CCC1=NN(C)C(CCC1)C=C RHF 6-31G(d) (6D,10F) C1 166.146999 |X|Y|Z| 39.404142 25.363954 15.315745 24.829367 7 6 7 5 2 |36.858105| |12.499881|36.858105| |7.414880|12.598225|36.858105| |6.845851|7.997670|15.174249|53.358707| |4.544485|5.162389|8.316933|18.347862|53.358707| |4.042597|4.123705|5.544394|11.367189|17.818549|36.858105| |3.849761|4.383697|6.405378|10.875992|17.554399|7.715093|36.858105| |3.451588|4.208126|6.011995|8.167789|10.438127|5.066281|12.381484|36.858105| |3.935033|5.302072|7.567170|8.318088|8.449592|4.218357|7.305608|12.477474|36.858105| |4.833747|7.406730|12.610996|10.561782|9.306479|4.571503|6.139086|7.462679|12.431476|36.858105| |3.028204|3.276375|4.300586|7.055788|10.456342|6.880016|12.613866|7.766683|4.919675|4.244167|36.858105| |2.743994|2.864880|3.533480|5.684902|7.303133|5.327767|7.602916|5.491575|3.939632|3.406893|14.456228|36.858105| |17.544149|8.849730|5.458515|6.728445|4.923845|3.292697|3.185037|2.949246|3.380852|4.035155|2.593530|2.391761|0.500000| |17.589202|8.798450|6.694261|9.378614|6.342890|4.205888|4.121115|3.555455|3.924460|4.474017|3.238044|2.997341|0.300678|0.500000| |17.591441|8.801214|6.699456|9.397774|6.365679|4.414606|3.744124|3.275656|3.582985|4.462746|3.016772|2.717775|0.300754|0.302898|0.500000| |8.835495|17.484699|8.995906|8.392124|6.034363|3.548324|4.115981|4.149348|5.521828|6.882514|3.107862|2.767020|0.213907|0.209953|0.172883|0.500000| |8.836659|17.489234|9.016517|8.413831|6.058414|3.672391|3.745417|3.727222|4.681910|6.844302|2.913750|2.545503|0.213811|0.172867|0.210184|0.305694|0.500000| |4.253089|4.229728|5.435696|10.635896|12.576992|17.621371|5.643136|4.221753|3.784384|4.370623|4.988986|4.093895|0.096195|0.117924|0.136849|0.097875|0.107884|0.500000| |4.074503|3.922905|4.940532|9.938736|12.178335|17.503614|6.925287|4.499534|3.812219|3.977084|6.486836|5.673510|0.092518|0.123966|0.122436|0.095579|0.094941|0.300596|0.500000| |3.297958|3.411065|4.437126|8.009744|12.395139|17.625560|6.873999|4.824143|3.841257|4.002649|7.549343|5.715112|0.077236|0.094524|0.098586|0.083949|0.086782|0.302126|0.299607|0.500000| |4.168277|4.586374|6.272674|10.596256|12.352587|6.506984|17.484244|8.800825|6.634623|5.514831|8.993823|7.335228|0.095310|0.130844|0.109025|0.123104|0.104615|0.138872|0.187043|0.153917|0.500000| |3.097998|3.739471|5.211056|7.103914|9.544639|4.925103|8.927054|17.522042|8.908024|6.741392|7.196330|4.980930|0.074449|0.086571|0.083821|0.100182|0.096063|0.116606|0.116289|0.138179|0.174113|0.500000| |3.023767|3.561688|4.648339|6.340666|7.617521|4.187997|8.901095|17.534537|8.896799|5.478929|7.302108|5.767207|0.073462|0.087951|0.079146|0.100729|0.088197|0.097832|0.108643|0.113989|0.213220|0.303062|0.500000| |3.320390|4.352414|5.544624|6.252678|6.451685|3.491517|5.426832|8.930557|17.533326|8.863195|4.154378|3.434128|0.082078|0.090819|0.084791|0.128459|0.113033|0.088869|0.088097|0.091399|0.137469|0.219396|0.215885|0.500000| |4.177705|5.558042|7.105042|7.858843|7.331455|3.867275|6.510355|8.821109|17.509268|8.839790|4.495133|3.828198|0.100511|0.119542|0.101442|0.175301|0.129671|0.096553|0.101832|0.096342|0.191050|0.174021|0.216308|0.303912|0.500000| |4.664164|7.406703|8.945393|7.860059|6.762078|3.682422|4.585788|5.491223|8.832933|17.558829|3.432358|2.874159|0.113694|0.115900|0.117050|0.207209|0.213859|0.100718|0.091579|0.091241|0.120120|0.142462|0.123826|0.221632|0.206963|0.500000| |4.159231|5.750424|8.960941|9.437661|9.621617|4.816778|5.875932|7.047440|8.838514|17.546251|4.310463|3.370590|0.097869|0.106504|0.113112|0.142196|0.159083|0.130485|0.110798|0.120955|0.136354|0.207467|0.142288|0.206467|0.173739|0.301966|0.500000| |2.750291|2.999286|3.901186|6.198626|9.198870|6.353580|8.634363|6.875691|4.497864|4.013168|17.658554|9.190618|0.066179|0.079643|0.077203|0.078486|0.076205|0.134557|0.154017|0.219095|0.172576|0.210328|0.176319|0.110257|0.109829|0.091231|0.119340|0.500000| |2.390061|2.475974|2.974964|4.675537|5.838055|4.448072|5.462885|4.408340|3.305276|2.912180|9.104217|17.710351|0.058789|0.071677|0.066294|0.066551|0.062237|0.099329|0.129809|0.138728|0.144169|0.117444|0.130211|0.082833|0.088746|0.069757|0.081338|0.219485|0.500000| |2.868058|2.938843|3.532988|5.664863|6.728060|4.847529|6.888523|5.023585|3.842695|3.310038|9.085224|17.694160|0.069569|0.089324|0.077731|0.079902|0.071379|0.106212|0.152585|0.134154|0.220132|0.120410|0.148795|0.092216|0.108824|0.078511|0.088135|0.173735|0.289164|0.500000| 497.621208 -2650.219546 981.581982 -71.656268 -1242.672624 744.686958 -497.985666 2.000732 4010000000000000 4181BF2177FFFFFD 4118B0E0A6F4DE98 409EEFFFFFFFFFFF 3BED83C940000000 41134CA000000000