Version2.4 2021-04-27T08:53:17Z 10.1021/jm300687e Gaussian16 RevisionB.01 RPOIRIER 13-Sep-2018 #N HF/6-31G(d) OPT=(MaxStep=1,RFO) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE c1cc(c(cc1[C@@H](C2CCC2)O)Cl)Cl C40260227 RHF 6-31G(d) (6D,7F) c1cc(c(cc1[C@@H](C2CCC2)O)Cl)Cl C01[X(C11H12Cl2O1)] 72 C1 242 O[C@@H](c1ccc(c(c1)Cl)Cl)C1CCC1 O[C@@H](c1ccc(c(c1)Cl)Cl)C1CCC1 O[C@H](C1CCC1)c2ccc(Cl)c(Cl)c2 InChIKey=ZZFRLWODMYCNMG-LLVKDONJSA-N InChI=1S/C11H12Cl2O/c12-9-5-4-8(6-10(9)13)11(14)7-2-1-3-7/h4-7,11,14H,1-3H2/t11-/m1/s1 InChI=1/C11H12Cl2O/c12-9-5-4-8(6-10(9)13)11(14)7-2-1-3-7/h4-7,11,14H,1-3H2/t11-/m1/s1 c1cc(c(cc1[C@@H](C2CCC2)O)Cl)Cl C01[X(C11H12Cl2O1)] 72 C01 242 O[C@@H](c1ccc(c(c1)Cl)Cl)C1CCC1 O[C@@H]([C]1[CH][CH][C]([C]([CH]1)Cl)Cl)C1CCC1 O[C@@H]([C]1[CH][CH][C](Cl)[C](Cl)[CH]1)C2CCC2 InChIKey=ZZFRLWODMYCNMG-LLVKDONJSA-N InChI=1S/C11H12Cl2O/c12-9-5-4-8(6-10(9)13)11(14)7-2-1-3-7/h4-7,11,14H,1-3H2/t11-/m1/s1 InChI=1/C11H12Cl2O/c12-9-5-4-8(6-10(9)13)11(14)7-2-1-3-7/h4-7,11,14H,1-3H2/t11-/m1/s1 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0.7483 0.8079 0.8355 0.8476 0.8334 0.7802 0.8532 0.6693 0.7324 0.4048 0.3351 0.4118 0.8418 0.2527 0.4276 0.6270 0.8197 0.3581 0.6736 0.2982 0.4614 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 6 6 6 6 6 6 6 1 6 6 6 6 8 17 17 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 1.00783 12.00000 12.00000 12.00000 12.00000 15.99491 34.96885 34.96885 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1742.04496 6758.27118 7616.29130 0.99989 -0.01370 0.00605 0.01381 0.99974 -0.01812 -0.00580 0.01821 0.99982 1 0.04972 0.01282 0.01137 1.03599 0.26704 0.23696 41.18 76.08 108.87 194.75 216.82 266.58 290.42 309.82 385.51 428.41 453.64 500.99 567.93 602.01 691.49 716.17 742.89 850.39 953.06 1033.12 1053.43 1129.81 1145.87 1237.34 1241.89 1362.76 1368.59 1403.74 1452.49 1462.19 1504.08 1513.04 1590.43 1627.03 1642.69 1688.38 1731.34 1757.15 1808.47 1812.25 1849.96 1897.90 1908.48 1936.33 1973.42 1999.38 2013.92 2023.48 2026.27 2061.53 2096.56 2196.46 2227.87 2276.83 2344.40 2348.15 2381.85 2397.57 2530.57 2597.01 4567.84 4608.86 4634.23 4649.06 4655.66 4697.17 4717.29 4737.67 4879.46 4885.96 4913.95 5909.87 0.221531 0.234088 0.235033 0.180646 -1417.102921 -1417.090364 -1417.089420 -1417.143806 1.824115D-04 MUNgauss RevisionA2.1 retrievium 27-Apr-2021 DUDE c1cc(c(cc1[C@@H](C2CCC2)O)Cl)Cl C40260227 RHF 6-31G(d) (6D,10F) C1 230.026521 |X|Y|Z| 27.780224 17.979986 58.481934 30.797510 11 6 11 |36.858105| |13.813114|36.858105| |7.927433|13.730248|36.858105| |6.885154|7.965938|13.769080|36.858105| |7.984475|6.917950|7.943910|13.730387|36.858105| |13.698293|7.922580|6.826329|7.896148|13.771640|36.858105| |7.530369|5.015769|4.424543|5.013634|7.572804|12.571036|36.858105| |5.655262|4.224722|3.997238|4.778365|7.292071|8.960539|17.493058|0.500000| |5.746153|4.210473|3.769898|4.163933|5.649170|7.557036|12.487003|0.247305|36.858105| |3.993994|3.155641|2.892924|3.160128|4.012079|4.814655|7.213089|0.185576|12.289979|36.858105| |3.543348|2.948082|2.798891|3.097606|3.817969|4.226194|5.405570|0.144380|8.840192|12.341819|36.858105| |4.512633|3.682843|3.556056|4.105445|5.379038|5.848013|7.170674|0.186075|12.329638|8.835478|12.341615|36.858105| |6.856761|4.617824|3.857951|4.039898|5.319402|8.071379|13.549041|0.258497|7.907347|6.127675|4.359884|4.955752|73.516695| |4.231570|4.750955|6.974131|10.974764|7.089170|4.775498|3.668665|0.103529|3.237668|2.638143|2.675459|3.406344|5.434865|448.794386| |4.780857|7.077452|10.980035|6.970428|4.745244|4.209867|3.154035|0.081680|2.830609|2.302827|2.269987|2.752252|5.117129|47.507917|448.794386| |17.759120|8.958385|5.649398|4.961734|5.669711|8.916578|6.982567|0.142758|5.653414|4.086821|3.493097|4.193114|13.577904|27.434223|31.741611|0.500000| |8.926750|17.748325|8.960978|5.671256|4.977791|5.637384|4.086137|0.097030|3.587163|2.806566|2.627991|3.153929|7.090648|31.487801|54.597967|0.215483|0.500000| |5.657375|4.977541|5.669486|8.985713|17.741162|8.906202|6.998872|0.220213|5.469629|4.108093|3.997834|5.667310|8.615752|54.958295|31.514020|0.124237|0.107985|0.500000| |6.211655|4.506630|3.840620|3.997283|5.060696|6.961543|8.921475|0.174704|17.547763|8.756385|7.164154|8.752223|12.742173|24.608304|23.328104|0.181851|0.109147|0.128137|0.500000| |3.673457|2.933535|2.639622|2.795002|3.418335|4.139394|5.803462|0.144971|8.395875|17.570202|8.422006|6.148008|10.165175|18.824593|17.201537|0.109018|0.074293|0.094809|0.213658|0.500000| |3.669929|2.941711|2.748831|3.056510|3.909448|4.529690|6.893811|0.205528|8.664048|17.518229|8.707777|7.081758|10.655849|20.911238|17.681757|0.102674|0.072530|0.115444|0.173184|0.299904|0.500000| |3.338244|2.828227|2.656173|2.855884|3.387888|3.770062|4.538430|0.116559|7.077745|8.700816|17.572389|8.693971|6.876579|19.856239|17.611276|0.093165|0.071374|0.095533|0.190666|0.212448|0.173202|0.500000| |3.019050|2.583227|2.506242|2.798159|3.383061|3.581763|4.433875|0.126052|6.156213|8.437234|17.587574|8.432195|6.547957|20.148282|16.672392|0.082045|0.064434|0.101345|0.142180|0.179942|0.213258|0.300641|0.500000| |4.205021|3.518191|3.541678|4.306876|5.817968|5.713074|6.845867|0.206372|8.685679|7.083910|8.712619|17.543349|8.273408|29.810564|22.055644|0.105536|0.082909|0.190367|0.173194|0.141031|0.188485|0.173193|0.213190|0.500000| |4.500876|3.844100|3.776628|4.307831|5.308537|5.500478|5.772096|0.145608|8.428289|6.147661|8.410933|17.593483|7.511598|28.843887|23.663249|0.113994|0.091706|0.149028|0.213637|0.135378|0.141027|0.211789|0.179635|0.300701|0.500000| |5.167182|3.772658|3.252770|3.424460|4.380278|5.960531|9.831164|0.226836|7.521361|7.015298|4.579973|4.799657|35.743231|21.798646|20.257754|0.159485|0.093196|0.116442|0.184335|0.191534|0.199139|0.111954|0.108391|0.124825|0.110846|0.500000| 1416.478363 -5481.829488 1707.559254 -124.890164 -2482.682035 1065.357579 -1417.324456 2.000597 3CD8000000000002 42263DDC43FFFFFE 41B7B9737BBBBBBA 41086FFFFFFFFFFF 34816C2614EA0801 41AE6512FFFFFFFF