GENERAL INFO
Title:
azaconazole_CONF2_water
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/205508
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:
-1699.27447983
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1699.27447983
Eh
Zero-point correction
0.222163
Eh
Thermal correction to Energy
0.238385
Eh
Thermal correction to Enthalpy
0.239329
Eh
Thermal correction to Gibbs Free Energy
0.176196
Eh
Sum of electronic and zero-point Energies
-1699.052317
Eh
Sum of electronic and thermal Energies
-1699.036095
Eh
Sum of electronic and thermal Enthalpies
-1699.035151
Eh
Sum of electronic and thermal Free Energies
-1699.098284
Eh
IR spectrum
Selected frequency:
.... select ....
Base
26.7640
45.8653
53.9311
68.0519
88.0956
91.7249
130.3316
163.1356
169.5626
174.5973
206.6132
254.6708
288.5890
301.8992
346.4064
359.4472
399.4144
404.2245
464.3750
504.6569
528.1593
567.5507
628.4656
661.1593
681.3517
687.3294
720.3573
733.6421
750.9520
765.7044
812.1654
837.0584
858.1013
883.9742
887.9674
905.8613
907.7147
911.8628
956.2009
982.9194
998.8171
1015.0702
1022.6102
1031.6171
1056.0841
1088.6261
1116.8748
1126.6180
1154.9363
1163.6272
1178.1751
1219.5491
1234.4228
1239.2474
1245.1736
1256.8492
1284.3050
1289.2267
1305.9656
1337.9708
1370.1426
1373.5989
1390.5100
1396.2003
1405.6565
1461.8186
1482.7651
1492.5334
1505.8447
1512.6930
1539.2272
1590.4055
1617.5200
3049.7585
3064.0272
3100.8213
3118.9377
3138.4355
3163.3522
3203.9224
3214.6091
3216.3815
3260.5670
3271.8776
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1699.27447983
Eh
Energy
Value
Units
HF
-1699.2744798
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1699.27447983
Eh
Energy
Value
Units
HF
-1699.2744798
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1699.33829247
Eh
Energy
Value
Units
HF
-1699.3382925
Eh
Report data
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