Version2.4 2021-07-01T11:15:14Z 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 c1c(c(cc(c1Cl)Cl)C(=O)[O-])C(=O)[O-] C00056485 RHF 6-31G(d) (6D,7F) c1c(c(cc(c1Cl)Cl)C(=O)[O-])C(=O)[O-] C01[X(C8H2Cl2O4)] 42 C1 222 [O-]C(=O)c1cc(Cl)c(cc1C(=O)[O-])Cl [O-]C(=O)c1cc(Cl)c(cc1C(=O)[O-])Cl [O-]C(=O)c1cc(Cl)c(Cl)cc1C([O-])=O InChIKey=FDOQKGWUMUEJLX-UHFFFAOYSA-L InChI=1S/C8H4Cl2O4/c9-5-1-3(7(11)12)4(8(13)14)2-6(5)10/h1-2H,(H,11,12)(H,13,14)/p-2 InChI=1/C8H4Cl2O4/c9-5-1-3(7(11)12)4(8(13)14)2-6(5)10/h1-2H,(H,11,12)(H,13,14)/p-2/fC8H2Cl2O4/q-2 c1c(c(cc(c1Cl)Cl)C(=O)[O-])C(=O)[O-] C01[X(C8H2Cl2O4)] 42 C01 222 [O-]C(=O)c1cc(Cl)c(cc1C(=O)[O-])Cl O=[C]([O])[C]1[CH][C]([C]([CH][C]1[C]([O])=O)Cl)Cl [O]C(=O)[C]1[CH][C](Cl)[C](Cl)[CH][C]1C([O])=O InChIKey=ZPHLUPQIZPMCTQ-UHFFFAOYSA-N InChI=1S/C8H2Cl2O4/c9-5-1-3(7(11)12)4(8(13)14)2-6(5)10/h1-2H InChI=1/C8H2Cl2O4/c9-5-1-3(7(11)12)4(8(13)14)2-6(5)10/h1-2H 1023.3737729049 -1522.4946232 1-A 3675.0647 59 163 222 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -104.62389 -104.62389 -20.18610 -20.18609 -20.18512 -20.18512 -11.07787 -11.07663 -11.03411 -11.03410 -10.99856 -10.99854 -10.98101 -10.97989 -10.35698 -10.35697 -7.82639 -7.82638 -7.82332 -7.82331 -7.82331 -7.82331 -1.07737 -1.07333 -0.98175 -0.97127 -0.97034 -0.91584 -0.87673 -0.77134 -0.75152 -0.59965 -0.58746 -0.48216 -0.43613 -0.41970 -0.39501 -0.36380 -0.34849 -0.34280 -0.33957 -0.30312 -0.29830 -0.29125 -0.28055 -0.27696 -0.26028 -0.25927 -0.24863 -0.24015 -0.22056 -0.11806 -0.11777 -0.09938 -0.08801 -0.08737 -0.08583 -0.07926 -0.06599 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| 0.36849 0.38002 0.38329 0.44817 0.54161 0.54874 0.55312 0.57459 0.63505 0.64539 0.67841 0.71312 0.72709 0.74201 0.74903 0.78486 0.78641 0.79640 0.80967 0.83581 0.84280 0.85903 0.87222 0.89479 0.89505 0.90916 0.94642 0.98120 0.99060 1.03298 1.05164 1.05185 1.06445 1.09665 1.10233 1.11773 1.14083 1.16131 1.16215 1.18829 1.19177 1.20086 1.21640 1.22226 1.25939 1.28217 1.29828 1.31312 1.33013 1.33472 1.34284 1.35570 1.35647 1.35837 1.36887 1.41736 1.41933 1.43078 1.44229 1.44598 1.45939 1.48557 1.49086 1.51855 1.52227 1.53718 1.56997 1.57942 1.60426 1.62610 1.63873 1.64651 1.69830 1.70049 1.70860 1.71011 1.72984 1.75565 1.78313 1.78373 1.78733 1.80695 1.91132 1.92385 1.97309 1.98476 2.02778 2.03933 2.05815 2.05933 2.07373 2.11056 2.13046 2.19356 2.25156 2.28585 2.28613 2.31902 2.33072 2.36813 2.41471 2.42151 2.45833 2.45913 2.48704 2.48938 2.52218 2.53172 2.53797 2.58438 2.59174 2.61637 2.62841 2.63797 2.65269 2.69245 2.69274 2.69930 2.71912 2.72455 2.75863 2.81388 2.86073 2.86202 2.90955 2.93999 3.00421 3.08840 3.12621 3.17104 3.19110 3.25605 3.27258 3.29593 3.36337 3.37339 3.43769 3.44070 3.45793 3.54148 3.57772 3.61361 3.62277 3.66313 3.69681 3.82153 3.85680 3.89798 4.05443 4.62811 4.67044 4.68602 4.76558 4.77584 4.90196 4.90797 4.97544 4.97939 5.06070 5.10102 5.17892 5.23708 5.44452

11.82271 16.5004 -0.0003 -0.0000 16.5004 |XX|YY|ZZ|XY|XZ|YZ| -176.1997 -141.0592 -105.0128 -0.0004 -0.0003 -3.1955

|XX|YY|ZZ|XY|XZ|YZ| -35.4425 -0.3019 35.7444 -0.0004 -0.0003 -3.1955

|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ| 132.5990 -0.0235 -0.0042 93.7828 0.0015 0.0028 21.1435 0.0106 0.0016 -1.5963

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0.7500 0.3432 0.7500 0.7381 0.7500 0.7500 0.2826 0.1656 0.5024 0.7500 0.7500 0.7500 0.0966 0.2102 0.1173 0.7500 0.7500 0.4519 0.6821 0.2514 0.8571 0.8564 0.8570 0.8571 0.8560 0.8571 0.8568 0.8539 0.8571 0.8571 0.2591 0.8187 0.8571 0.8571 0.8571 0.4336 0.8571 0.3268 0.2950 0.5252 0.8571 0.1630 0.8571 0.5111 0.8571 0.8493 0.8571 0.8571 0.4407 0.2842 0.6688 0.8571 0.8571 0.8571 0.1762 0.3473 0.2099 0.8571 0.8571 0.6225 0.8110 0.4017

298.150 1.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 6 6 6 6 6 6 17 17 6 8 8 6 8 8 1 1 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 34.96885 34.96885 12.00000 15.99491 15.99491 12.00000 15.99491 15.99491 1.00783 1.00783

2314.48847 4601.52185 6597.71079 1.00000 0.00000 0.00000 -0.00000 1.00000 0.00018 -0.00000 -0.00018 1.00000 1 0.03742 0.01882 0.01313 0.77976 0.39221 0.27354 55.13 88.94 142.45 171.94 212.29 251.17 296.49 304.06 405.64 442.23 479.44 587.45 603.13 712.37 736.40 846.75 947.06 999.94 1057.77 1122.62 1175.67 1284.44 1295.66 1346.45 1376.86 1470.18 1496.45 1703.28 1767.98 1809.14 1816.89 1966.11 2086.09 2165.84 2204.85 2322.08 2483.25 2511.91 2734.82 2744.25 4908.14 4910.29 0.091907 0.103483 0.104428 0.051988 -1522.402716 -1522.391140 -1522.390196 -1522.442635 1.758813D-04 MUNgauss RevisionA2.1 retrievium 01-Jul-2021 DUDE c1c(c(cc(c1Cl)Cl)C(=O)[O-])C(=O)[O-] C00056485 RHF 6-31G(d) (6D,10F) C1 231.933014 |X|Y|Z| 34.564193 48.190782 12.556735

27.552163 6 6 6

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