GENERAL INFO
Title:
azaconazole_CONF14_water
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/205512
Program:
Gaussian 16 EM64L-G16RevC.01
Author:
Pla Terrada, Paula
Formula:
C12H11Cl2N3O2
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:
-1699.27619458
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1699.27619458
Eh
Zero-point correction
0.222116
Eh
Thermal correction to Energy
0.238252
Eh
Thermal correction to Enthalpy
0.239196
Eh
Thermal correction to Gibbs Free Energy
0.176281
Eh
Sum of electronic and zero-point Energies
-1699.054079
Eh
Sum of electronic and thermal Energies
-1699.037942
Eh
Sum of electronic and thermal Enthalpies
-1699.036998
Eh
Sum of electronic and thermal Free Energies
-1699.099913
Eh
IR spectrum
Selected frequency:
.... select ....
Base
26.5796
37.7755
51.9836
76.1571
85.9596
111.3684
147.4144
170.6489
174.3768
189.7741
209.9538
241.0826
284.2411
324.0031
342.6634
366.7644
401.8858
409.0268
461.5247
495.7540
527.1731
566.5150
623.0281
658.8377
663.0825
681.6335
688.4369
732.3018
742.1060
766.6558
807.3617
840.7818
886.5619
891.3113
893.3653
902.6392
905.8530
908.3480
956.4970
984.0906
995.1327
1017.4993
1030.3877
1031.5392
1049.1857
1084.4593
1117.3648
1127.6827
1144.4644
1163.5239
1172.0772
1203.2279
1228.3556
1239.8199
1250.9526
1259.0917
1284.6847
1289.5179
1307.8988
1333.0650
1366.8519
1379.8459
1386.3234
1390.1396
1406.9318
1459.2472
1478.5328
1493.0660
1499.2246
1505.2666
1538.2347
1591.8718
1618.9601
3046.0463
3054.4756
3110.1560
3122.7174
3144.4013
3169.3826
3204.8284
3216.1155
3217.9050
3261.0823
3270.4152
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1699.27619458
Eh
Energy
Value
Units
HF
-1699.2761946
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1699.27619458
Eh
Energy
Value
Units
HF
-1699.2761946
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1699.34016578
Eh
Energy
Value
Units
HF
-1699.3401658
Eh
Report data
This HTML file