GENERAL INFO
Title:
triflumizole_E_CONF229_water
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/213685
Program:
Gaussian 16 EM64L-G16RevC.01
Author:
Pla Terrada, Paula
Formula:
C15H15ClF3N3O
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:
-1580.20592422
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1580.20592422
Eh
Zero-point correction
0.284989
Eh
Thermal correction to Energy
0.306841
Eh
Thermal correction to Enthalpy
0.307785
Eh
Thermal correction to Gibbs Free Energy
0.229488
Eh
Sum of electronic and zero-point Energies
-1579.920935
Eh
Sum of electronic and thermal Energies
-1579.899083
Eh
Sum of electronic and thermal Enthalpies
-1579.898139
Eh
Sum of electronic and thermal Free Energies
-1579.976436
Eh
IR spectrum
Selected frequency:
.... select ....
Base
15.6324
21.4633
27.3128
38.6183
42.2840
56.4697
59.9652
78.7905
102.7736
119.4047
133.0228
146.9089
155.1599
167.6162
203.1925
233.0873
244.7344
263.0192
286.7853
314.6601
345.8082
353.1569
362.1444
392.3011
422.5370
451.4217
475.8861
493.9552
522.7641
549.8511
590.2169
612.1094
613.7369
653.5777
658.2206
671.9105
686.7844
725.5639
738.6937
764.8681
778.3846
790.7406
845.0719
851.7629
864.0835
885.5330
906.2315
912.0813
913.5834
920.1735
981.4327
986.5075
1000.8652
1032.2320
1044.1938
1052.2205
1055.3361
1076.6356
1087.2739
1105.7216
1120.4962
1123.4181
1145.3327
1155.3180
1165.4348
1179.1985
1234.3968
1251.2485
1265.8752
1272.1929
1281.4182
1303.8451
1320.3235
1320.9458
1323.2364
1331.7275
1333.9620
1398.2051
1404.3417
1420.9125
1436.6782
1449.8384
1472.8560
1481.3320
1492.5654
1500.9716
1507.7176
1510.0591
1520.4801
1565.2302
1599.7776
1633.0610
1852.2953
2986.6297
3003.1488
3020.7114
3021.0379
3026.2353
3060.1738
3074.3064
3084.4513
3091.1266
3195.9412
3209.4392
3222.0785
3256.6364
3284.7611
3298.0022
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1580.20592422
Eh
Energy
Value
Units
HF
-1580.2059242
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1580.20592422
Eh
Energy
Value
Units
HF
-1580.2059242
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1580.28643956
Eh
Energy
Value
Units
HF
-1580.2864396
Eh
Report data
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