GENERAL INFO
Title:
fenarimol_CONF14_water
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/215329
Program:
Gaussian 16 EM64L-G16RevC.01
Author:
Pla Terrada, Paula
Formula:
C17H12Cl2N2O
Calculation type:
Geometry optimization Minimum
Method(s):
RB3LYP TD-FC - Grimme-D3
Temperature
298.150 K
Pressure
1.00000 atm
ATOM INFO
Atomic coordinates [Å]
(optimized)
MOLECULAR INFO
Charge / Multiplicity:
0 1
Full point group
Full point group
C1
NOp
1
Polarizable Continuum Model (PCM)
Model:
PCM
Atomic radii
SMD-Coulomb.
Solvent
Water
Eps= 78.355300
Eps(inf)= 1.777849
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1760.46750057
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1760.46750057
Eh
Zero-point correction
0.251783
Eh
Thermal correction to Energy
0.269763
Eh
Thermal correction to Enthalpy
0.270707
Eh
Thermal correction to Gibbs Free Energy
0.204404
Eh
Sum of electronic and zero-point Energies
-1760.215717
Eh
Sum of electronic and thermal Energies
-1760.197738
Eh
Sum of electronic and thermal Enthalpies
-1760.196793
Eh
Sum of electronic and thermal Free Energies
-1760.263097
Eh
IR spectrum
Selected frequency:
.... select ....
Base
25.6134
39.7825
58.7564
65.7938
77.6286
96.6377
135.7156
151.0995
188.9368
200.4959
236.5101
257.5889
277.0342
292.3183
314.8456
339.1246
353.9278
386.3615
409.3435
425.2759
427.0033
457.1296
462.0064
488.7110
505.6993
533.9980
554.6265
606.8363
640.6128
647.9677
650.4629
698.8719
712.3161
737.6499
744.2796
748.1051
761.0058
770.6201
838.5511
843.1801
876.2210
907.6964
935.1744
953.9950
975.4944
979.0962
995.0889
1004.9355
1010.7503
1014.3115
1026.1345
1029.2267
1047.1354
1069.3445
1074.1836
1097.0965
1128.2169
1144.6693
1151.6765
1178.5348
1185.3110
1191.1601
1211.4435
1218.5642
1241.9007
1248.5021
1292.5315
1307.7768
1318.7216
1337.4247
1350.9537
1393.6721
1428.3157
1452.7782
1458.1274
1466.0956
1491.1778
1519.2384
1601.9149
1605.6468
1612.8594
1618.7891
1625.9307
1629.5977
3180.2131
3189.1482
3191.8662
3193.0279
3193.8684
3197.5782
3198.2809
3205.4361
3207.2273
3212.4640
3214.2231
3766.9962
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1760.46750057
Eh
Energy
Value
Units
HF
-1760.4675006
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1760.46750057
Eh
Energy
Value
Units
HF
-1760.4675006
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1760.53452409
Eh
Energy
Value
Units
HF
-1760.5345241
Eh
Report data
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