GENERAL INFO
Title:
/GeomOpt_PBEPBE M42
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/199970
Program:
Gaussian 16 ES64L-G16RevB.01
Author:
Occhipinti, Giovanni: Foscato, Marco: Jensen, Vidar R.
Formula:
C26H35Cl2NRu
Calculation type:
Geometry optimization Minimum
Method(s):
RHF RPBEPBE
Temperature
298.150 K
Pressure
1.00000 atm
ATOM INFO
Atomic coordinates [Å]
(optimized)
MOLECULAR INFO
Charge / Multiplicity:
0 1
Polarizable Continuum Model (PCM)
Model:
PCM
Atomic radii
UAHF
Solvent
Chloroform
Eps= 4.711300
Eps(inf)= 2.090627
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2072.22060949
Eh
Energy
Value
Units
HF
-2072.2206095
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2079.93489291
Eh
Energy
Value
Units
HF
-2079.9348929
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2079.93489291
Eh
Energy
Value
Units
HF
-2079.9348929
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2079.96041757
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2079.96041757
Eh
Zero-point correction
0.526497
Eh
Thermal correction to Energy
0.559705
Eh
Thermal correction to Enthalpy
0.560649
Eh
Thermal correction to Gibbs Free Energy
0.463043
Eh
Sum of electronic and zero-point Energies
-2079.433920
Eh
Sum of electronic and thermal Energies
-2079.400713
Eh
Sum of electronic and thermal Enthalpies
-2079.399768
Eh
Sum of electronic and thermal Free Energies
-2079.497375
Eh
IR spectrum
Selected frequency:
.... select ....
Base
8.5710
33.1756
37.2027
48.5072
54.7713
67.0956
82.1542
91.3268
100.1548
107.0583
111.8804
133.1000
135.4629
137.5885
146.2104
154.5271
160.9012
175.6353
183.1021
191.2390
205.4039
215.5429
224.6358
227.4322
237.2412
244.2722
249.1325
253.5409
262.3950
280.4145
283.4849
294.1011
297.6189
304.4865
308.0863
326.5339
337.1646
357.1877
362.9727
369.7631
384.1943
415.8302
435.7561
447.6722
458.8756
470.8151
481.2187
511.3659
525.5532
526.5802
533.9139
553.1295
572.3416
582.1684
598.1290
610.2735
621.7061
676.0051
690.9928
694.0349
721.4188
725.1018
747.5475
749.7291
760.5900
765.1119
771.6640
789.6800
794.4326
819.8651
840.2780
854.3742
861.0311
870.4354
887.2256
887.7078
893.9825
898.0172
901.1746
903.1837
911.1334
943.4264
954.6539
958.7654
959.0881
963.0007
964.3989
966.8734
974.2580
984.2350
984.4052
993.4314
1004.0799
1017.9655
1026.0916
1040.0306
1044.7667
1050.9086
1053.8708
1060.3022
1080.7210
1093.6795
1101.2422
1123.2012
1125.2956
1140.6073
1142.2538
1160.4416
1174.6889
1179.3677
1192.0806
1198.1041
1212.5665
1218.9018
1226.4872
1234.3797
1241.4357
1245.7536
1276.0776
1284.3038
1287.5757
1299.7691
1325.1479
1334.4538
1334.7205
1336.4265
1338.5210
1346.5287
1350.3620
1361.3861
1364.1673
1377.7677
1382.0458
1393.8485
1395.3120
1396.8186
1401.0716
1405.3252
1406.0055
1408.6237
1411.9733
1413.4744
1415.0880
1418.4214
1423.2562
1423.8272
1435.0961
1449.2846
1472.9688
1505.1665
1587.4981
1588.5672
1591.2277
1608.0536
2269.9864
2706.0917
2775.7658
2811.7838
2913.0456
2928.4609
2948.9028
2949.8852
2953.0109
2957.4757
2963.2527
2980.7700
3006.1952
3013.6171
3025.0566
3031.3847
3032.1455
3033.7577
3035.5395
3038.4655
3045.8005
3058.5899
3064.3011
3065.9109
3069.1484
3073.0917
3075.2446
3076.0379
3078.0767
3084.1777
3087.2958
3090.2080
3090.8609
3113.9035
3127.1507
Report data
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