Version2.4 2021-04-27T09:42:05Z 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 c1ccc2c(c1)C(=C(C(=O)C2=O)Br)Br C44545828 RHF 6-31G(d) (6D,7F) c1ccc2c(c1)C(=C(C(=O)C2=O)Br)Br C01[X(C10H4Br2O2)] 48 C1 248 O=C1C(=O)C(=C(c2c1cccc2)Br)Br O=C1C(=O)C(=C(c2c1cccc2)Br)Br BrC1=C(Br)c2ccccc2C(=O)C1=O InChIKey=RREGUUQEPVMPDL-UHFFFAOYSA-N InChI=1S/C10H4Br2O2/c11-7-5-3-1-2-4-6(5)9(13)10(14)8(7)12/h1-4H InChI=1/C10H4Br2O2/c11-7-5-3-1-2-4-6(5)9(13)10(14)8(7)12/h1-4H c1ccc2c(c1)C(=C(C(=O)C2=O)Br)Br C01[X(C10H4Br2O2)] 48 C01 248 O=C1C(=O)C(=C(c2c1cccc2)Br)Br BrC1=C(Br)[C]2[C]([CH][CH][CH][CH]2)C(=O)C1=O BrC1=C(Br)C(=O)C(=O)[C]2[CH][CH][CH][CH][C]12 InChIKey=RREGUUQEPVMPDL-UHFFFAOYSA-N InChI=1S/C10H4Br2O2/c11-7-5-3-1-2-4-6(5)9(13)10(14)8(7)12/h1-4H InChI=1/C10H4Br2O2/c11-7-5-3-1-2-4-6(5)9(13)10(14)8(7)12/h1-4H 1547.9528263877 -5670.4938745 1-A 4348.6728 75 173 248 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -490.09932 -490.08356 -64.51021 -64.49447 -58.64938 -58.64739 -58.64721 -58.63387 -58.63178 -58.63169 -20.59780 -20.59414 -11.36653 -11.36247 -11.35854 -11.33053 -11.30120 -11.27729 -11.27298 -11.27144 -11.27021 -11.26724 -9.75804 -9.74237 -7.50734 -7.49819 -7.49775 -7.49197 -7.48252 -7.48196 -3.24648 -3.24214 -3.24163 -3.23117 -3.23093 -3.23091 -3.22674 -3.22610 -3.21506 -3.21505 -1.45659 -1.42319 -1.22121 -1.16793 -1.08042 -1.07539 -1.04287 -0.99561 -0.94913 -0.87327 -0.86459 -0.81270 -0.76627 -0.72891 -0.70006 -0.67337 -0.65648 -0.65272 -0.63798 -0.62619 -0.59104 -0.56689 -0.55626 -0.55134 -0.55016 -0.52867 -0.49960 -0.49928 -0.45708 -0.44422 -0.42081 -0.40763 -0.40517 -0.37073 -0.34090 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| 0.00584 0.08437 0.11999 0.13124 0.17583 0.19624 0.22639 0.27559 0.27825 0.30414 0.31005 0.34896 0.37352 0.37959 0.39001 0.40755 0.43725 0.44492 0.45507 0.47704 0.48682 0.50251 0.52754 0.58417 0.58854 0.59872 0.60545 0.61780 0.62985 0.63303 0.63450 0.65617 0.65648 0.66975 0.67522 0.70188 0.71039 0.71398 0.73124 0.73266 0.76052 0.76396 0.78808 0.79155 0.79770 0.80490 0.80928 0.83221 0.84318 0.87328 0.87999 0.89467 0.92379 0.92627 0.93657 0.94457 0.97926 0.99927 1.00575 1.01615 1.03405 1.05995 1.07427 1.08034 1.09124 1.10259 1.12452 1.15118 1.15283 1.15919 1.17844 1.19887 1.22169 1.24124 1.27087 1.27196 1.31426 1.32702 1.35921 1.37152 1.38357 1.40995 1.42282 1.45581 1.47011 1.49629 1.52746 1.58246 1.60578 1.61768 1.62599 1.65109 1.67612 1.68005 1.71002 1.72327 1.73040 1.74429 1.78890 1.82007 1.83351 1.85109 1.86031 1.91080 1.97495 1.98683 2.01531 2.02875 2.07420 2.08497 2.09723 2.11021 2.13206 2.15077 2.15614 2.19359 2.23177 2.24319 2.28822 2.29698 2.32352 2.33984 2.37725 2.39551 2.41776 2.44611 2.45164 2.48320 2.56213 2.56361 2.58377 2.59087 2.59583 2.63621 2.63685 2.71612 2.81254 2.83496 2.87187 2.92005 2.95192 2.96923 2.98240 3.02140 3.04958 3.05441 3.07986 3.14203 3.18342 3.22705 3.27114 3.34398 3.36245 3.43653 3.55522 3.66078 3.84023 4.24431 4.42572 4.45385 4.49756 4.52532 4.61470 4.63445 4.73265 4.79368 4.86108 5.14041 5.42777 9.26106 9.31527 74.41490 75.76969

9.43520 -3.5795 -4.9551 -0.0008 6.1127 |XX|YY|ZZ|XY|XZ|YZ| -90.1508 -116.2775 -104.7121 3.3908 -0.0007 -0.0029

|XX|YY|ZZ|XY|XZ|YZ| 13.5627 -12.5641 -0.9986 3.3908 -0.0007 -0.0029

|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ| 51.4847 -123.7415 0.0025 35.8704 -32.6600 0.0058 45.6984 -4.1982 -0.0043 -0.0004

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3222.50832 5126.25066 8348.75896 0.99982 0.01916 -0.00000 -0.01916 0.99982 -0.00000 0.00000 0.00000 1.00000 1 0.02688 0.01690 0.01037 0.56004 0.35206 0.21617 48.70 82.31 166.20 232.52 251.51 283.95 386.19 422.95 454.21 499.38 605.85 646.79 664.89 700.81 814.82 877.59 963.68 1019.65 1065.07 1166.27 1210.53 1239.67 1265.39 1361.54 1448.43 1480.01 1552.30 1601.83 1649.65 1663.76 1743.40 1781.61 1859.33 1937.85 1946.26 1991.83 2080.54 2328.01 2380.66 2530.58 2576.15 2588.17 2912.62 2922.61 4857.90 4883.03 4913.14 4952.25 0.121942 0.132874 0.133818 0.082139 -5670.371933 -5670.361000 -5670.360056 -5670.411736 1.733356D-04 MUNgauss RevisionA2.1 retrievium 27-Apr-2021 DUDE c1ccc2c(c1)C(=C(C(=O)C2=O)Br)Br C44545828 RHF 6-31G(d) (6D,10F) C1 313.857802 |X|Y|Z| 51.246602 40.559275 8.838766

26.386531 10 6 10

|36.858105| |13.782257|36.858105| |7.986340|13.769643|36.858105| |6.908072|7.931117|13.754171|36.858105| |7.900677|6.798098|7.861972|13.593019|36.858105| |13.737970|7.912118|6.883899|7.956973|13.716890|36.858105| |5.025769|4.439201|5.042179|7.624605|12.790654|7.557573|36.858105| |3.892203|3.714733|4.432312|6.539555|7.670313|5.090636|14.298468|36.858105| |3.691586|3.820452|4.951192|7.371177|6.523853|4.421159|7.745308|12.788408|36.858105| |3.017940|3.154558|3.960552|5.209868|4.643302|3.469008|5.382875|8.090638|16.104836|73.516695| |4.494003|5.089285|7.736786|12.855962|7.596323|5.061007|6.577594|7.364684|12.393497|14.375949|36.858105| |3.828748|4.551227|6.795775|8.090832|5.291701|4.013597|4.667165|5.205916|8.102581|12.589281|16.052474|73.516695| |2.873263|2.728584|3.085909|3.978515|4.477185|3.549305|6.684760|10.149475|6.711659|11.288773|4.454345|6.526183|2539.412838| |4.227216|3.503211|3.590528|4.535310|6.598964|6.089075|10.092681|6.805987|4.524133|6.572378|3.983597|5.674402|194.663485|2539.412838| |17.725894|8.924034|5.664683|4.970926|5.642084|8.955184|4.100183|3.265374|3.070648|4.598221|3.585085|5.614223|86.497062|128.728111|0.500000| |8.908454|17.732909|8.913928|5.642546|4.914193|5.632590|3.550416|3.082781|3.206201|4.879232|4.142460|6.993642|80.614245|100.181118|0.214471|0.500000| |5.657137|8.882731|17.754533|8.991215|5.630542|4.960937|4.126223|3.879993|4.587768|6.877235|7.254551|13.662791|96.081713|103.480787|0.124096|0.213397|0.500000| |8.976075|5.658530|4.965097|5.648128|8.904788|17.808440|6.939005|4.677544|3.861780|5.549613|4.104514|5.946129|119.116276|246.188605|0.218057|0.124454|0.107783|0.500000| 5668.973452 -16637.340903 3994.546966 -249.050794 -7222.871280 1547.952938 -5674.918342 2.001049 3C19D35018000000 4275A20FCEC7AFFD 420275D00C9CBF23 40C733FFFFFFFFFF 4008000000000000 4184E53198000000