GENERAL INFO
Title:
etaconazole_RR_CONF67_water
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/204462
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:
-1777.93821346
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1777.93821346
Eh
Zero-point correction
0.278092
Eh
Thermal correction to Energy
0.297012
Eh
Thermal correction to Enthalpy
0.297956
Eh
Thermal correction to Gibbs Free Energy
0.229014
Eh
Sum of electronic and zero-point Energies
-1777.660122
Eh
Sum of electronic and thermal Energies
-1777.641202
Eh
Sum of electronic and thermal Enthalpies
-1777.640258
Eh
Sum of electronic and thermal Free Energies
-1777.709199
Eh
IR spectrum
Selected frequency:
.... select ....
Base
26.3948
41.1563
43.3043
57.0697
85.2861
97.4144
103.9764
126.3030
146.4708
165.3016
178.8749
190.6631
202.9131
231.4153
250.0894
276.1010
314.6915
342.9394
354.1227
396.4227
399.5034
428.1541
455.1402
464.2070
506.7585
526.9818
577.7979
625.5995
641.8812
671.0484
677.3082
689.6252
714.3404
742.8215
792.4287
801.7017
818.5326
839.5659
880.7259
882.2606
888.6425
891.8725
908.5732
913.6816
959.9740
975.2228
982.5041
984.1386
1018.9407
1027.3833
1033.7046
1054.4159
1073.8515
1079.9895
1115.4805
1125.8979
1148.8428
1162.4754
1166.1649
1181.3060
1207.1265
1231.6036
1237.3460
1246.1365
1283.4449
1285.2381
1287.7098
1306.7472
1328.1835
1334.6974
1351.0181
1378.9531
1387.8381
1399.0776
1404.7315
1408.8603
1429.7598
1460.2888
1473.6793
1482.5416
1485.5751
1491.3373
1493.2145
1495.4223
1537.9650
1591.2528
1618.6078
3023.2565
3025.5806
3030.3533
3036.0270
3066.4523
3089.3339
3095.0952
3107.5220
3140.5350
3176.6229
3205.2220
3214.4359
3218.0841
3260.8899
3280.0247
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1777.93821346
Eh
Energy
Value
Units
HF
-1777.9382135
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1777.93821346
Eh
Energy
Value
Units
HF
-1777.9382135
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1778.00653292
Eh
Energy
Value
Units
HF
-1778.0065329
Eh
Report data
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