GENERAL INFO
Title:
/GeomOpt_wB97XD M55
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/197270
Program:
Gaussian 16 ES64L-G16RevC.01
Author:
Foscato, Marco
Formula:
C46H58Cl4N2Ru2
Calculation type:
Geometry optimization Minimum
Method(s):
RwB97XD - Grimme-D2
Temperature
298.150 K
Pressure
1.00000 atm
ATOM INFO
Atomic coordinates [Å]
(optimized)
MOLECULAR INFO
Charge / Multiplicity:
0 1
JOB
|
Energies
Energy
Value
Units
SCF Done:
-3927.12133064
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-3927.12133064
Eh
Zero-point correction
0.935662
Eh
Thermal correction to Energy
0.994775
Eh
Thermal correction to Enthalpy
0.995719
Eh
Thermal correction to Gibbs Free Energy
0.841465
Eh
Sum of electronic and zero-point Energies
-3926.185668
Eh
Sum of electronic and thermal Energies
-3926.126556
Eh
Sum of electronic and thermal Enthalpies
-3926.125612
Eh
Sum of electronic and thermal Free Energies
-3926.279866
Eh
IR spectrum
Selected frequency:
.... select ....
Base
12.2604
14.0534
18.3519
22.5320
31.9943
34.3970
35.7936
38.5624
40.1263
42.9850
53.5721
61.2701
64.5608
71.7489
74.4197
79.0602
83.3878
87.9507
90.0730
99.6115
109.3136
116.3090
118.9715
121.6652
128.7737
140.4161
142.5100
151.5834
161.0863
168.2836
169.8468
174.2471
180.9904
185.1993
188.9471
194.6461
195.8610
202.4683
208.6152
212.3491
217.9314
218.8550
225.6597
232.5288
235.5371
242.1381
243.4800
244.9825
251.4621
253.9132
256.9366
258.6233
265.8089
267.8103
268.4897
275.3902
277.7774
289.0625
291.4273
291.8933
297.3202
301.6181
303.7474
305.2449
308.2626
317.2541
324.2177
327.7003
330.3195
332.1940
333.6489
338.3628
341.4434
356.5746
385.8933
388.4059
390.3587
396.0168
398.5300
405.5812
418.3299
419.8788
424.6931
441.0521
446.6917
458.3724
472.9329
493.8560
500.2193
500.4717
507.2027
525.1027
527.1874
530.8236
539.3402
544.9689
550.8184
565.2970
580.3445
587.8716
602.3817
603.7301
605.4170
607.1671
618.9602
620.3830
632.8459
634.4373
635.4312
651.7842
704.8486
705.5712
722.1547
726.5676
729.6384
732.6942
773.6396
777.4123
790.4255
793.5411
808.6347
819.7359
822.5653
834.6135
838.3288
845.6347
866.0847
870.1413
874.8637
879.9868
883.7840
885.3674
908.9610
911.7430
914.5041
914.6961
932.6610
938.4738
941.0903
942.2919
948.3159
951.4676
957.8816
961.6812
963.3799
965.9038
978.2572
982.5822
994.7441
1000.5670
1000.8885
1001.9766
1005.5196
1008.5070
1019.0696
1020.3592
1021.1696
1021.3708
1025.6606
1027.5985
1030.1039
1031.3208
1037.1225
1038.7784
1040.8289
1043.2376
1050.5592
1052.1418
1056.8832
1057.6409
1058.8597
1059.5450
1061.6272
1063.1439
1063.4388
1065.0534
1072.6779
1092.3599
1105.9385
1114.8901
1126.4047
1138.8610
1155.8944
1175.8998
1178.7451
1180.6055
1183.6570
1196.1024
1202.8795
1209.4727
1212.2190
1215.7682
1220.7995
1225.5403
1249.7653
1253.3855
1267.8632
1271.0569
1275.3414
1276.5140
1278.6620
1286.7214
1304.3480
1310.4718
1326.5312
1331.1898
1333.4267
1341.7946
1353.2207
1357.4086
1361.1739
1363.1538
1365.6060
1367.2096
1393.0133
1394.1591
1394.4750
1399.0711
1401.2171
1404.5296
1404.5863
1406.2118
1406.8369
1407.1170
1414.2137
1414.4989
1417.5718
1418.6970
1439.3946
1446.0684
1448.1360
1451.5019
1455.3667
1457.0170
1461.8226
1462.0176
1465.5189
1465.5956
1467.0652
1467.7787
1469.1581
1469.9094
1474.0032
1476.4114
1477.4089
1477.8625
1478.6230
1481.4436
1484.1774
1488.2441
1489.6785
1491.1432
1492.9484
1496.6597
1501.0669
1502.0833
1504.2033
1505.3321
1514.4071
1520.5714
1539.4803
1539.9887
1540.8299
1542.0657
1665.4262
1666.7490
1667.2954
1667.3631
1691.9022
1692.1417
1695.0674
1695.6645
3033.6637
3033.9916
3037.7740
3052.3901
3052.7334
3061.7378
3061.9804
3063.2751
3064.2401
3065.1846
3066.8283
3068.8907
3073.3083
3074.4424
3080.7421
3096.7765
3123.2958
3129.9255
3130.7763
3135.9044
3141.6185
3141.8870
3143.4565
3144.8775
3148.0614
3150.0485
3150.2628
3151.0446
3152.5912
3153.4316
3153.6645
3155.4918
3163.8751
3167.2085
3169.2653
3173.2850
3178.7770
3184.6839
3186.7779
3186.7996
3188.3714
3188.5051
3188.8170
3192.8541
3195.0452
3197.3704
3199.6016
3204.3985
3205.1206
3206.1161
3207.5292
3214.4239
3215.8765
3224.1415
3227.6122
3233.5046
3240.5602
3300.1075
Report data
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