GENERAL INFO
Title:
ipconazole_RSR_CONF103_water
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/203222
Program:
Gaussian 16 EM64L-G16RevC.01
Author:
Pla Terrada, Paula
Formula:
C18H24ClN3O
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:
-1400.39467209
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1400.39467209
Eh
Zero-point correction
0.397591
Eh
Thermal correction to Energy
0.419504
Eh
Thermal correction to Enthalpy
0.420449
Eh
Thermal correction to Gibbs Free Energy
0.344056
Eh
Sum of electronic and zero-point Energies
-1399.997081
Eh
Sum of electronic and thermal Energies
-1399.975168
Eh
Sum of electronic and thermal Enthalpies
-1399.974224
Eh
Sum of electronic and thermal Free Energies
-1400.050616
Eh
IR spectrum
Selected frequency:
.... select ....
Base
16.1806
23.3459
34.5644
41.2610
57.4070
66.4961
85.2243
91.9628
111.1382
124.0023
160.5147
190.5888
214.1987
234.8942
242.8863
262.0590
264.8696
288.9543
301.3664
319.4564
321.2318
353.6745
377.4668
379.5751
401.6224
410.7206
418.5862
434.6318
464.5983
530.1162
554.9867
573.3562
622.0664
643.2417
644.0216
665.9362
682.0618
689.1675
722.0979
751.3340
778.9599
796.3343
826.6286
835.2418
837.1409
860.4374
875.4724
888.7101
891.5647
903.1306
915.1741
935.1503
964.0882
968.7129
972.1574
983.7154
986.1751
994.5232
1008.8160
1021.4603
1025.0607
1027.9409
1051.2296
1088.9713
1090.8181
1105.8389
1115.9623
1123.3921
1133.3177
1139.9707
1174.8356
1183.3864
1201.4004
1208.5271
1216.1269
1224.1748
1234.5362
1240.3777
1258.6844
1285.1769
1289.0125
1313.2205
1315.6130
1319.2685
1330.2771
1334.4623
1342.2365
1345.0347
1355.3558
1372.1085
1380.1979
1390.5235
1391.7212
1394.1833
1400.1878
1411.7727
1428.3371
1431.0368
1477.1161
1477.6327
1481.6811
1483.3884
1485.8260
1488.4212
1492.9797
1496.8958
1502.7952
1513.9681
1538.3712
1610.4237
1626.1532
3010.4434
3012.1904
3019.2397
3024.5036
3035.4557
3036.8165
3052.4133
3053.2861
3070.9874
3076.2849
3076.8518
3077.6507
3085.8351
3093.4139
3097.3928
3111.3898
3143.9099
3172.9602
3173.2054
3199.1027
3200.3067
3259.0803
3272.2551
3802.0937
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1400.39467209
Eh
Energy
Value
Units
HF
-1400.3946721
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1400.39467209
Eh
Energy
Value
Units
HF
-1400.3946721
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1400.45905738
Eh
Energy
Value
Units
HF
-1400.4590574
Eh
Report data
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