GENERAL INFO
Title:
/GeomOpt_wB97XD M21
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/197303
Program:
Gaussian 16 ES64L-G16RevC.01
Author:
Foscato, Marco
Formula:
C42H52Cl4N4Ru2
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:
-3880.66169553
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-3880.66169553
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-3880.66169553
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-3880.66169553
Eh
Zero-point correction
0.856757
Eh
Thermal correction to Energy
0.914966
Eh
Thermal correction to Enthalpy
0.915911
Eh
Thermal correction to Gibbs Free Energy
0.761770
Eh
Sum of electronic and zero-point Energies
-3879.804938
Eh
Sum of electronic and thermal Energies
-3879.746729
Eh
Sum of electronic and thermal Enthalpies
-3879.745785
Eh
Sum of electronic and thermal Free Energies
-3879.899926
Eh
IR spectrum
Selected frequency:
.... select ....
Base
15.6814
20.7189
21.3550
32.0893
33.4399
34.4247
36.0943
40.9151
45.1754
48.1532
50.2380
55.5513
60.8595
64.4065
73.1643
76.4581
79.4315
84.8793
88.8159
95.7282
99.5474
104.8652
106.3859
109.8529
118.3476
121.2875
123.2145
127.3485
128.1672
131.5237
138.5073
141.6757
144.2774
149.1906
155.8133
159.7256
161.6870
165.8964
171.1866
181.1651
186.3131
187.9093
195.6919
199.9308
208.9174
212.5474
217.0553
221.4989
236.5716
238.9338
242.9362
245.0936
255.8386
260.0556
262.8779
270.7388
276.8977
284.1829
285.4177
286.4990
287.4824
295.3305
300.2440
305.0914
310.8326
311.5693
317.4216
320.5073
330.0245
343.2335
348.7826
352.1657
360.1381
367.9583
375.7310
383.5357
387.0827
430.3896
436.9360
448.7129
484.6726
492.5653
511.2879
511.8951
514.2974
514.4153
531.5865
535.1114
535.2325
546.4317
573.6427
576.2063
579.6637
583.6399
586.5489
588.0324
588.9886
591.5160
592.4393
595.1949
600.1072
600.5468
610.2067
617.9816
625.1174
628.4565
643.8372
676.5927
737.8792
761.4376
767.2628
772.3558
800.2997
809.6081
860.5547
861.9620
877.2018
878.4187
893.4100
895.1004
899.5823
901.4035
907.3362
909.0375
951.7733
956.9119
960.6041
960.8299
961.8811
964.2100
975.8813
984.3846
987.8030
992.3284
993.3620
1012.5270
1018.5466
1031.9388
1033.8667
1034.5247
1035.1220
1035.3178
1036.4905
1039.0123
1044.9343
1052.0718
1052.3254
1052.9398
1053.0871
1055.4287
1055.6099
1056.2038
1056.6838
1057.2610
1058.9576
1059.2848
1060.9761
1061.4534
1061.9203
1065.8672
1070.2506
1092.5548
1096.6035
1115.4089
1118.6796
1128.5137
1188.0277
1191.1067
1194.3533
1196.3739
1199.9478
1210.6618
1228.8901
1237.5230
1263.0351
1270.2634
1271.1354
1273.5803
1285.4978
1288.2313
1296.5609
1301.5545
1304.3322
1316.9606
1323.4109
1330.7322
1336.5875
1340.6311
1344.8983
1347.4021
1355.6224
1359.9924
1371.1533
1375.3105
1394.9950
1395.9915
1399.5967
1400.5099
1402.0106
1402.6001
1405.5313
1408.4561
1409.1158
1412.7047
1415.6313
1418.8870
1438.1136
1438.9604
1443.6591
1445.9856
1447.6878
1447.8551
1453.6066
1455.2179
1457.3593
1458.5377
1461.4465
1462.0259
1462.9329
1463.5799
1463.9508
1464.6158
1466.3781
1467.7678
1469.0897
1471.7164
1472.2306
1473.8946
1475.5789
1476.9920
1477.6183
1487.6689
1488.5623
1488.7635
1503.4305
1508.4881
1508.9561
1512.7961
1516.9068
1519.4228
1523.6955
1545.0791
1546.7529
1560.9839
1585.3380
1625.5821
1661.0204
1677.7623
1680.8289
1691.2689
1696.5644
1696.7930
1698.0711
1754.5770
2302.7147
3040.6051
3044.1249
3045.2525
3046.3275
3047.1474
3048.6493
3049.0435
3049.6372
3051.3630
3051.4044
3051.9125
3052.4348
3052.5922
3054.5210
3056.8709
3096.3679
3109.5230
3122.9041
3123.3017
3123.8171
3124.0763
3125.4305
3126.6759
3127.9948
3129.5130
3130.0392
3133.2234
3135.3545
3135.8483
3136.6015
3143.4296
3148.6064
3149.9865
3151.5048
3152.4347
3153.4511
3153.9934
3156.3452
3159.5422
3161.9365
3169.1575
3177.4284
3183.7447
3186.3733
3187.0576
3187.2826
3188.8460
3191.7185
3203.5357
3211.1387
3214.5644
Report data
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