GENERAL INFO
Title:
tetraconazole_CONF225_water
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/201335
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:
-2061.67408747
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2061.67408747
Eh
Zero-point correction
0.236056
Eh
Thermal correction to Energy
0.256293
Eh
Thermal correction to Enthalpy
0.257237
Eh
Thermal correction to Gibbs Free Energy
0.182973
Eh
Sum of electronic and zero-point Energies
-2061.438031
Eh
Sum of electronic and thermal Energies
-2061.417795
Eh
Sum of electronic and thermal Enthalpies
-2061.416851
Eh
Sum of electronic and thermal Free Energies
-2061.491114
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-10.3357
18.6996
23.8802
28.6504
35.2309
58.3312
68.3039
77.6162
96.7774
130.6099
139.6849
160.7556
169.9989
186.6079
208.3376
211.9733
242.5445
316.1452
341.7684
350.9584
367.4540
391.3008
395.6471
412.2590
428.3835
470.7514
485.5470
519.0360
526.3370
575.0846
580.2123
585.0159
659.9238
663.9799
686.9290
705.3648
717.0303
739.7958
757.3060
804.3049
821.5697
840.7156
879.4446
887.3480
900.8087
908.4730
909.9345
977.5443
982.9169
992.1019
1002.6490
1027.0085
1048.1492
1053.4385
1058.4012
1092.3953
1104.0186
1116.1690
1124.0673
1132.9098
1171.0540
1190.2019
1226.7965
1235.2986
1277.2117
1287.0835
1293.7687
1301.8246
1316.4030
1333.1523
1357.4913
1363.0578
1376.4752
1394.0963
1402.1192
1414.3966
1420.3661
1438.9935
1470.3791
1488.4799
1499.6290
1504.7845
1538.8292
1595.0306
1623.8584
3091.9212
3096.2105
3112.0097
3142.1633
3149.1565
3158.1767
3192.2180
3212.0526
3215.8667
3260.0044
3267.5812
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2061.67408747
Eh
Energy
Value
Units
HF
-2061.6740875
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2061.67408747
Eh
Energy
Value
Units
HF
-2061.6740875
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2061.75847349
Eh
Energy
Value
Units
HF
-2061.7584735
Eh
Report data
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