GENERAL INFO
Title:
triflumizole_E_CONF360_water
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/213649
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:
-1580.20615162
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1580.20615162
Eh
Zero-point correction
0.284942
Eh
Thermal correction to Energy
0.306752
Eh
Thermal correction to Enthalpy
0.307696
Eh
Thermal correction to Gibbs Free Energy
0.229539
Eh
Sum of electronic and zero-point Energies
-1579.921210
Eh
Sum of electronic and thermal Energies
-1579.899400
Eh
Sum of electronic and thermal Enthalpies
-1579.898456
Eh
Sum of electronic and thermal Free Energies
-1579.976613
Eh
IR spectrum
Selected frequency:
.... select ....
Base
17.3202
19.0203
29.4704
34.8652
46.6594
48.6847
54.6543
72.9127
114.1357
119.5839
134.7240
145.3821
160.8816
170.2092
192.0911
238.0937
269.1549
280.1585
294.0604
309.6112
339.0607
349.4871
360.3421
370.4386
438.8858
472.7409
486.3103
498.3667
512.1274
552.8014
591.5543
611.6031
614.9294
652.7238
658.1452
664.1773
688.2594
713.4879
740.3008
763.7641
780.3464
790.2254
845.6500
853.7725
862.5441
885.2172
890.6249
908.7327
915.3197
932.4672
962.5426
983.4678
996.2015
1028.0667
1044.5425
1054.9098
1067.7718
1077.5599
1086.9783
1121.0820
1121.9251
1123.7100
1125.9532
1150.9918
1166.5927
1171.6339
1235.5006
1253.3309
1264.2850
1273.3869
1283.9822
1302.1935
1307.1602
1319.8157
1325.3711
1332.7297
1371.3865
1392.2981
1404.3141
1419.8882
1438.1538
1443.7246
1461.0868
1477.5777
1489.1459
1500.0752
1502.9295
1508.0759
1512.3156
1563.4082
1598.4564
1635.0248
1855.8510
2987.6096
2996.8831
3018.7714
3021.2912
3033.1361
3058.7162
3069.8257
3083.3728
3093.4013
3196.2142
3209.1702
3224.3694
3255.5429
3280.4038
3294.9073
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1580.20615162
Eh
Energy
Value
Units
HF
-1580.2061516
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1580.20615162
Eh
Energy
Value
Units
HF
-1580.2061516
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1580.28661057
Eh
Energy
Value
Units
HF
-1580.2866106
Eh
Report data
This HTML file