GENERAL INFO
Title:
triflumizole_E_CONF31_water
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/213661
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:
-1580.20854283
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1580.20854283
Eh
Zero-point correction
0.285850
Eh
Thermal correction to Energy
0.307215
Eh
Thermal correction to Enthalpy
0.308159
Eh
Thermal correction to Gibbs Free Energy
0.233177
Eh
Sum of electronic and zero-point Energies
-1579.922692
Eh
Sum of electronic and thermal Energies
-1579.901328
Eh
Sum of electronic and thermal Enthalpies
-1579.900384
Eh
Sum of electronic and thermal Free Energies
-1579.975366
Eh
IR spectrum
Selected frequency:
.... select ....
Base
19.7638
28.7684
38.6520
48.6858
58.2265
64.3954
74.2122
124.3053
127.8961
145.5514
151.6756
162.5019
174.1343
200.8746
213.2384
239.5379
263.2671
269.7826
289.6091
315.1977
336.1946
354.3077
364.8386
405.8082
418.5034
467.0179
475.6982
499.7483
504.0647
532.8939
546.8471
600.0470
613.9340
624.2105
657.3127
658.4719
682.0596
744.6713
751.0420
769.5598
777.2217
807.8359
834.3013
850.0584
865.4121
888.9704
901.7780
908.9770
914.6648
916.4483
953.8126
970.6744
980.6581
1036.8688
1037.5697
1047.9223
1053.7042
1058.0659
1075.9874
1097.0061
1120.3146
1123.8782
1145.7164
1165.8625
1177.9014
1218.9272
1235.7955
1258.5692
1278.0293
1294.4703
1307.5493
1311.9647
1323.3295
1326.3012
1334.3034
1338.5257
1353.0005
1391.1127
1405.5923
1421.5817
1436.1909
1438.9097
1477.5719
1483.1120
1491.4622
1498.7150
1503.0823
1514.3745
1537.4504
1564.3271
1595.4930
1632.1210
1802.3584
3006.6901
3018.2405
3028.7865
3034.5069
3070.3985
3078.9383
3083.5906
3089.8118
3098.5177
3193.6177
3207.4489
3224.2653
3253.9325
3282.8025
3298.9082
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1580.20854283
Eh
Energy
Value
Units
HF
-1580.2085428
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1580.20854283
Eh
Energy
Value
Units
HF
-1580.2085428
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1580.28916052
Eh
Energy
Value
Units
HF
-1580.2891605
Eh
Report data
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