GENERAL INFO
Title:
triflumizole_E_CONF242_water
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/213679
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:
-1580.20612065
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1580.20612065
Eh
Zero-point correction
0.285190
Eh
Thermal correction to Energy
0.306917
Eh
Thermal correction to Enthalpy
0.307861
Eh
Thermal correction to Gibbs Free Energy
0.229748
Eh
Sum of electronic and zero-point Energies
-1579.920931
Eh
Sum of electronic and thermal Energies
-1579.899204
Eh
Sum of electronic and thermal Enthalpies
-1579.898260
Eh
Sum of electronic and thermal Free Energies
-1579.976372
Eh
IR spectrum
Selected frequency:
.... select ....
Base
12.6349
21.4850
29.6676
34.2573
47.1686
50.0090
57.8247
81.0192
104.6980
123.9858
137.1325
151.3703
163.1745
170.6838
203.4358
244.2249
263.1702
281.1888
306.9257
314.2660
337.5029
346.9698
359.7769
380.7904
437.5246
473.8635
479.9242
491.1719
523.4390
551.8832
591.2782
611.9248
613.7229
654.3520
658.8216
670.6681
688.0471
727.1994
738.5975
763.6522
780.5427
794.7400
848.6280
851.2745
862.2099
886.2132
891.7711
908.1009
914.2277
932.9682
959.1834
979.9967
995.7030
1031.0253
1045.2504
1055.4392
1065.7231
1076.6652
1088.2393
1105.1103
1122.1410
1123.3472
1124.7886
1151.5151
1167.6257
1171.2691
1236.2876
1249.6250
1266.2587
1274.8884
1284.6910
1302.8277
1308.6824
1321.3804
1323.9639
1334.2897
1372.4459
1393.4676
1404.2284
1421.1381
1438.0749
1446.6143
1461.3693
1479.1165
1489.5100
1503.1057
1504.0405
1512.1322
1521.9648
1565.7324
1600.4822
1633.4186
1851.1179
2987.7990
3009.0292
3018.9003
3021.2963
3033.1061
3057.7042
3072.1516
3083.4960
3092.7762
3196.6930
3209.2896
3225.3783
3256.2574
3286.0256
3299.9465
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1580.20612065
Eh
Energy
Value
Units
HF
-1580.2061207
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1580.20612065
Eh
Energy
Value
Units
HF
-1580.2061207
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1580.28657456
Eh
Energy
Value
Units
HF
-1580.2865746
Eh
Report data
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