GENERAL INFO
Title:
fenarimol_CONF10_water
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/215331
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:
-1760.46723931
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1760.46723931
Eh
Zero-point correction
0.251342
Eh
Thermal correction to Energy
0.269462
Eh
Thermal correction to Enthalpy
0.270406
Eh
Thermal correction to Gibbs Free Energy
0.203924
Eh
Sum of electronic and zero-point Energies
-1760.215898
Eh
Sum of electronic and thermal Energies
-1760.197777
Eh
Sum of electronic and thermal Enthalpies
-1760.196833
Eh
Sum of electronic and thermal Free Energies
-1760.263315
Eh
IR spectrum
Selected frequency:
.... select ....
Base
29.0199
43.1313
53.1717
56.5699
86.7801
94.9775
136.8761
151.6963
197.0514
212.1130
229.4334
250.9073
272.6447
286.3884
315.3413
325.1537
354.9337
361.7091
399.7178
411.9589
426.4352
436.6295
449.9590
464.9296
482.6649
521.6256
557.2025
600.5752
641.8067
648.0140
650.6421
697.3701
713.0237
739.3964
745.4987
747.9036
758.0420
770.3382
837.0841
844.0779
878.3492
898.5815
935.9927
954.8021
973.1119
978.7903
993.5877
1001.0274
1010.2587
1015.2674
1024.9801
1026.9861
1045.6864
1068.8125
1072.9895
1096.6744
1124.2453
1144.3619
1148.0611
1180.6935
1186.2307
1194.9076
1208.7096
1216.1236
1242.0991
1248.0715
1280.9606
1307.0150
1313.4454
1334.6463
1354.0879
1389.7770
1427.5685
1449.4587
1460.1267
1466.0726
1493.7682
1517.2229
1601.5829
1604.8564
1610.7651
1613.9894
1626.7189
1629.4200
3177.7186
3180.6522
3189.9898
3193.4529
3194.1106
3194.8394
3204.4481
3205.1522
3207.6852
3207.9149
3228.4627
3788.1353
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1760.46723931
Eh
Energy
Value
Units
HF
-1760.4672393
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1760.46723931
Eh
Energy
Value
Units
HF
-1760.4672393
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1760.53411886
Eh
Energy
Value
Units
HF
-1760.5341189
Eh
Report data
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