GENERAL INFO
Title:
etaconazole_RR_CONF68_water
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/204461
Program:
Gaussian 16 EM64L-G16RevC.01
Author:
Pla Terrada, Paula
Formula:
C14H15Cl2N3O2
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:
-1777.93763264
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1777.93763264
Eh
Zero-point correction
0.278040
Eh
Thermal correction to Energy
0.297084
Eh
Thermal correction to Enthalpy
0.298029
Eh
Thermal correction to Gibbs Free Energy
0.227712
Eh
Sum of electronic and zero-point Energies
-1777.659593
Eh
Sum of electronic and thermal Energies
-1777.640548
Eh
Sum of electronic and thermal Enthalpies
-1777.639604
Eh
Sum of electronic and thermal Free Energies
-1777.709920
Eh
IR spectrum
Selected frequency:
.... select ....
Base
18.6160
26.7029
33.8644
53.1996
68.4801
81.6333
104.6277
135.9449
147.4431
167.9456
174.1084
186.3472
201.9512
239.0893
250.3169
287.4998
294.0139
329.2422
377.1337
387.8678
401.3659
423.2149
453.2278
462.3256
505.5052
536.9604
575.7070
640.5468
643.1381
668.9717
678.5582
688.1309
713.7151
744.6100
790.8017
801.1563
823.3238
840.3552
866.8619
885.3997
885.5262
897.7046
903.9845
910.0593
957.6982
978.2782
981.9296
984.8404
1021.5283
1023.6707
1034.4116
1067.8915
1071.6824
1076.9657
1115.8990
1124.4362
1154.4458
1162.8591
1170.2491
1192.9884
1213.1946
1225.4550
1237.6394
1250.4527
1283.3476
1284.2596
1287.5641
1307.5619
1329.6995
1333.7718
1354.6254
1377.6806
1392.3023
1398.7886
1405.3135
1407.9765
1418.2067
1461.4051
1474.1032
1483.8640
1486.2738
1490.4676
1494.0910
1500.5502
1537.0299
1591.1825
1617.7077
3021.5391
3023.5522
3028.7941
3033.8045
3065.4430
3087.8690
3094.0465
3110.3744
3143.6739
3178.0143
3205.9573
3216.1334
3222.5789
3261.7380
3280.3061
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1777.93763264
Eh
Energy
Value
Units
HF
-1777.9376326
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1777.93763264
Eh
Energy
Value
Units
HF
-1777.9376326
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1778.00591655
Eh
Energy
Value
Units
HF
-1778.0059166
Eh
Report data
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