GENERAL INFO
Title:
/GeomOpt_wB97XD M86
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/197536
Program:
Gaussian 16 ES64L-G16RevC.01
Author:
Foscato, Marco
Formula:
C19H29Cl2NRu
Calculation type:
Geometry optimization Minimum
Method(s):
RHF 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:
-1803.64496617
Eh
Energy
Value
Units
HF
-1803.6449662
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1811.12315956
Eh
Energy
Value
Units
HF
-1811.1231596
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1811.12315956
Eh
Energy
Value
Units
HF
-1811.1231596
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1811.14681340
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1811.14681340
Eh
Zero-point correction
0.443507
Eh
Thermal correction to Energy
0.469915
Eh
Thermal correction to Enthalpy
0.470860
Eh
Thermal correction to Gibbs Free Energy
0.389279
Eh
Sum of electronic and zero-point Energies
-1810.703306
Eh
Sum of electronic and thermal Energies
-1810.676898
Eh
Sum of electronic and thermal Enthalpies
-1810.675954
Eh
Sum of electronic and thermal Free Energies
-1810.757534
Eh
IR spectrum
Selected frequency:
.... select ....
Base
29.7695
52.2441
59.5126
67.2840
93.9825
104.0970
106.7238
121.6553
124.4856
137.8663
149.8894
156.3812
167.1061
183.0076
189.5231
196.4601
199.4666
215.3856
231.0166
239.9259
247.2519
259.7673
267.1360
278.3436
295.7903
299.2249
311.7300
334.0882
335.7318
340.2883
353.6213
364.0118
372.2943
376.7485
385.1272
413.4735
427.0027
463.6641
484.6011
509.0057
530.6401
557.9298
583.1744
592.1615
596.8069
630.0858
687.6101
721.7964
748.8766
755.4354
780.7350
803.7604
810.4948
840.0578
844.9031
851.5853
887.8690
893.6047
903.4942
928.9185
929.8771
930.8259
951.7556
960.0240
989.1671
1004.2450
1006.7934
1012.3465
1022.6906
1030.7660
1035.8179
1047.8649
1067.5719
1093.1933
1095.8890
1109.2927
1114.8376
1148.1920
1182.3492
1201.9077
1215.9193
1240.9511
1249.2358
1262.0320
1269.3929
1274.1177
1288.8274
1303.2392
1306.6653
1314.7383
1332.9334
1363.1045
1369.8743
1376.0981
1386.7756
1396.7939
1401.3195
1404.3422
1408.1368
1412.4105
1420.8425
1453.2266
1455.6192
1457.0779
1464.3070
1466.6762
1474.7614
1477.5976
1477.9594
1480.7140
1482.7238
1483.7889
1484.9107
1490.1683
1490.4383
1496.1465
1506.2932
1514.7052
1520.9116
1676.0089
1677.3622
3017.3253
3058.0613
3059.4928
3061.0884
3063.8227
3065.5415
3068.6416
3075.0951
3081.5092
3084.6830
3128.4000
3130.6524
3140.8072
3142.0633
3145.0775
3147.3730
3149.7085
3151.6635
3153.2682
3164.0170
3167.9028
3168.2090
3174.4471
3181.4453
3184.1652
3188.9356
3202.9767
3220.6278
3241.0572
Report data
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