GENERAL INFO
Title:
tetraconazole_CONF208_water
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/201341
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:
-2061.67469116
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2061.67469116
Eh
Zero-point correction
0.236542
Eh
Thermal correction to Energy
0.257383
Eh
Thermal correction to Enthalpy
0.258327
Eh
Thermal correction to Gibbs Free Energy
0.182418
Eh
Sum of electronic and zero-point Energies
-2061.438149
Eh
Sum of electronic and thermal Energies
-2061.417309
Eh
Sum of electronic and thermal Enthalpies
-2061.416364
Eh
Sum of electronic and thermal Free Energies
-2061.492273
Eh
IR spectrum
Selected frequency:
.... select ....
Base
17.4887
24.1137
27.9379
31.4960
48.2723
59.4547
73.4260
98.9235
103.5551
134.9774
143.5682
167.7909
173.9693
196.3873
215.7919
238.0887
255.6178
310.4383
332.2166
364.4079
385.6482
395.3302
400.5371
407.5668
435.7852
467.0658
507.6540
533.1642
557.7745
575.3793
578.9307
613.7880
633.7064
659.0353
684.6600
690.9313
716.9962
731.1891
772.7748
804.9871
817.0539
840.9264
881.9920
887.6456
906.3649
909.5315
914.0845
960.0057
976.0919
992.9722
1003.5562
1017.6794
1036.4511
1050.9919
1056.8842
1089.1452
1105.2670
1118.7616
1126.9742
1139.0767
1175.5563
1196.9024
1232.0582
1241.9282
1265.3732
1271.2532
1287.7952
1301.2797
1314.0372
1328.7591
1342.5355
1364.9479
1379.1278
1399.8235
1408.0561
1414.8589
1422.7193
1442.2601
1475.4430
1484.4042
1504.4151
1511.0258
1536.0122
1595.6755
1624.1945
3090.2769
3099.8100
3102.6641
3144.4641
3147.5441
3170.5284
3195.3822
3212.0917
3215.1945
3260.1749
3269.2518
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2061.67469116
Eh
Energy
Value
Units
HF
-2061.6746912
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2061.67469116
Eh
Energy
Value
Units
HF
-2061.6746912
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2061.75886729
Eh
Energy
Value
Units
HF
-2061.7588673
Eh
Report data
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