GENERAL INFO
Title:
etaconazole_RR_CONF57_water
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/204471
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:
-1777.93739631
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1777.93739631
Eh
Zero-point correction
0.278228
Eh
Thermal correction to Energy
0.297196
Eh
Thermal correction to Enthalpy
0.298140
Eh
Thermal correction to Gibbs Free Energy
0.228411
Eh
Sum of electronic and zero-point Energies
-1777.659168
Eh
Sum of electronic and thermal Energies
-1777.640200
Eh
Sum of electronic and thermal Enthalpies
-1777.639256
Eh
Sum of electronic and thermal Free Energies
-1777.708985
Eh
IR spectrum
Selected frequency:
.... select ....
Base
26.5193
27.8724
36.4347
58.8359
65.4724
72.4468
120.1508
125.6289
149.3925
168.6919
172.0316
186.3618
203.6042
250.4961
259.4189
285.8361
303.2714
336.6799
376.3025
384.3161
401.1933
418.7947
458.3860
468.3562
506.6194
523.2444
576.2288
639.9378
656.2703
670.2210
679.7664
689.4737
710.8204
745.7975
787.8123
792.3744
827.4856
844.9718
856.8213
888.1897
888.2466
902.1256
905.2755
909.9794
956.7227
985.1463
989.1252
992.9360
1013.8767
1024.1498
1043.6363
1071.6328
1073.7325
1099.0461
1115.6462
1123.0097
1129.5164
1163.4373
1168.0950
1200.5101
1209.6871
1223.7687
1237.7634
1255.4842
1284.9233
1286.9175
1295.8783
1306.4763
1316.1319
1337.8864
1369.2136
1379.2279
1394.2034
1403.2923
1404.9564
1407.6745
1418.5942
1462.1741
1463.5215
1480.1818
1482.4580
1489.0529
1490.2012
1502.7279
1537.8800
1590.6866
1617.8018
3022.2746
3024.8069
3030.6336
3042.1804
3064.0412
3087.0846
3092.1331
3117.0192
3138.4362
3173.4030
3207.2702
3214.2343
3220.6128
3261.3148
3275.3260
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1777.93739631
Eh
Energy
Value
Units
HF
-1777.9373963
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1777.93739631
Eh
Energy
Value
Units
HF
-1777.9373963
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1778.00559257
Eh
Energy
Value
Units
HF
-1778.0055926
Eh
Report data
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