GENERAL INFO
Title:
/GeomOpt_wB97XD M75
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/197547
Program:
Gaussian 16 ES64L-G16RevC.01
Author:
Foscato, Marco
Formula:
C29H36Cl2N2Ru
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:
-2251.09213378
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2251.09213378
Eh
Zero-point correction
0.589564
Eh
Thermal correction to Energy
0.624651
Eh
Thermal correction to Enthalpy
0.625595
Eh
Thermal correction to Gibbs Free Energy
0.523423
Eh
Sum of electronic and zero-point Energies
-2250.502570
Eh
Sum of electronic and thermal Energies
-2250.467483
Eh
Sum of electronic and thermal Enthalpies
-2250.466539
Eh
Sum of electronic and thermal Free Energies
-2250.568711
Eh
IR spectrum
Selected frequency:
.... select ....
Base
15.9844
22.3546
32.8030
38.4925
50.8163
63.9769
73.4007
78.7823
85.0818
87.5852
102.9124
110.1964
118.4169
136.4315
141.3183
154.4110
163.0946
167.9037
169.4465
177.9618
187.4899
193.6063
199.5388
210.5128
218.9021
228.4519
237.8966
241.7331
247.3676
249.8857
257.5788
267.4335
277.6982
285.4927
292.4345
300.2645
313.6967
320.1118
328.1235
350.0802
361.4253
373.6629
397.5598
405.1242
409.1797
416.8722
434.4915
451.7430
453.8906
461.9787
486.1537
492.1644
534.9070
550.9167
556.3655
599.3767
606.3485
632.9835
636.2044
647.6885
657.9353
665.4789
704.8067
712.1258
717.9116
726.3198
756.0591
778.9969
782.3465
787.8165
798.9497
805.1639
812.4090
833.4767
837.1506
846.8455
862.0831
880.2776
890.5976
894.1058
912.3383
932.2715
933.0356
939.5643
956.7201
961.5402
983.7457
998.4305
999.4215
1005.2735
1006.4962
1011.6055
1017.7223
1018.6236
1020.4514
1022.6806
1032.0279
1032.5126
1037.9535
1050.7860
1061.7432
1064.2976
1066.4629
1072.7791
1091.7339
1093.9167
1103.5767
1105.3728
1107.4716
1111.5469
1130.2725
1153.6989
1172.5118
1182.5354
1186.8020
1201.6853
1203.5390
1220.6922
1227.3625
1237.0239
1258.8615
1261.1139
1268.1726
1278.1457
1289.0166
1298.4904
1307.6471
1314.0676
1320.8781
1332.5735
1338.5749
1354.0963
1371.2761
1373.2749
1380.4341
1382.1560
1385.0130
1395.7127
1404.5946
1407.1034
1412.4049
1414.9703
1449.3446
1455.2784
1460.8330
1465.6649
1470.0725
1473.9808
1479.0584
1479.5127
1482.6499
1484.7968
1488.9208
1492.0025
1492.2539
1498.9509
1501.5176
1513.9673
1521.8382
1527.8208
1533.7994
1547.1255
1660.9854
1664.1274
1674.2123
1677.2526
1691.4394
1696.0853
3032.8061
3057.1490
3058.1304
3061.0959
3064.4362
3068.9829
3072.6909
3087.2112
3099.3790
3136.2425
3139.7458
3143.9992
3146.3106
3146.8297
3151.4110
3157.1433
3157.6552
3167.1449
3169.0961
3171.7052
3182.7529
3187.6994
3199.9502
3203.5044
3206.8538
3213.7608
3215.1604
3219.8962
3223.9037
3232.3263
3234.2999
3237.0752
3238.8208
3244.6584
3248.8144
3250.1152
Report data
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