GENERAL INFO
Title:
tetraconazole_CONF17_water
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/201358
Program:
Gaussian 16 EM64L-G16RevC.01
Author:
Pla Terrada, Paula
Formula:
C13H11Cl2F4N3O
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:
-2061.67482022
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2061.67482022
Eh
Zero-point correction
0.236318
Eh
Thermal correction to Energy
0.257277
Eh
Thermal correction to Enthalpy
0.258221
Eh
Thermal correction to Gibbs Free Energy
0.181768
Eh
Sum of electronic and zero-point Energies
-2061.438502
Eh
Sum of electronic and thermal Energies
-2061.417543
Eh
Sum of electronic and thermal Enthalpies
-2061.416599
Eh
Sum of electronic and thermal Free Energies
-2061.493053
Eh
IR spectrum
Selected frequency:
.... select ....
Base
16.5662
22.4457
26.5035
33.1223
48.5406
52.4547
72.5850
90.7049
99.9278
129.5623
145.1766
160.1489
170.0043
190.9615
212.2894
219.5166
255.2775
329.4718
343.7649
350.5528
368.4354
392.8653
399.7841
417.3268
426.5970
461.6337
517.8051
524.0329
559.3569
576.6442
579.5810
603.3727
634.8436
659.4787
684.0607
690.5207
717.5262
724.2850
763.6940
804.2225
824.5535
846.8725
879.0146
891.2052
907.8806
912.1463
916.1727
975.6881
986.8710
990.3672
1002.8956
1018.1379
1032.5967
1047.8327
1055.3617
1069.2181
1103.9499
1117.3401
1125.3262
1130.0696
1178.6117
1197.4029
1234.1001
1241.6183
1268.7790
1287.0590
1292.2584
1300.6670
1313.6025
1327.5256
1336.9447
1358.5439
1375.2034
1397.8305
1405.4644
1413.5292
1421.2062
1434.3088
1474.8324
1482.7607
1503.7578
1516.6376
1538.4079
1595.8194
1624.5291
3088.1917
3099.0757
3101.9337
3142.6841
3143.8294
3170.6733
3194.2785
3212.7440
3214.0226
3260.8835
3272.9531
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2061.67482022
Eh
Energy
Value
Units
HF
-2061.6748202
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2061.67482022
Eh
Energy
Value
Units
HF
-2061.6748202
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2061.75901535
Eh
Energy
Value
Units
HF
-2061.7590154
Eh
Report data
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