GENERAL INFO
Title:
ipconazole_RSR_CONF3_water
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/203177
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:
-1400.39609827
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1400.39609827
Eh
Zero-point correction
0.397800
Eh
Thermal correction to Energy
0.419119
Eh
Thermal correction to Enthalpy
0.420063
Eh
Thermal correction to Gibbs Free Energy
0.346836
Eh
Sum of electronic and zero-point Energies
-1399.998298
Eh
Sum of electronic and thermal Energies
-1399.976979
Eh
Sum of electronic and thermal Enthalpies
-1399.976035
Eh
Sum of electronic and thermal Free Energies
-1400.049263
Eh
IR spectrum
Selected frequency:
.... select ....
Base
19.3634
33.5718
42.2402
71.5394
78.9718
80.1564
86.3540
107.7863
128.4282
161.6537
173.2047
209.4481
231.6917
246.5988
253.7945
269.9957
283.8351
293.5145
313.2522
329.6940
336.8270
357.8077
385.9948
388.5278
417.6188
420.2036
443.9248
462.3865
488.0028
518.8610
543.5225
573.9520
610.3534
640.5813
644.6808
661.9536
680.1148
689.3007
721.7094
740.0460
757.7398
814.0637
833.2822
835.8151
848.3297
871.9521
885.4059
897.8423
912.1327
923.6843
936.4508
937.3814
949.0909
954.6483
964.0751
969.2099
975.5985
983.0164
1009.6704
1025.5148
1026.5606
1041.4033
1055.5310
1061.1240
1090.9830
1092.5356
1103.1427
1131.0067
1137.6297
1141.5493
1174.5122
1190.2370
1198.2520
1203.0230
1214.1351
1221.5967
1222.2091
1235.9898
1238.9733
1292.0415
1292.3956
1308.3216
1319.5444
1323.3152
1331.5992
1334.7619
1338.8085
1349.3164
1355.4014
1361.4479
1371.5088
1384.3988
1385.8992
1394.4242
1399.5026
1409.8171
1422.6974
1432.2704
1473.3368
1474.7841
1477.6269
1481.8005
1484.2587
1485.8108
1487.5985
1495.1573
1495.3029
1515.1955
1537.8962
1610.8785
1626.5888
3002.3120
3010.5991
3016.5473
3021.4365
3022.6142
3030.9715
3040.9166
3056.8696
3069.6968
3073.3251
3075.5406
3075.7207
3076.5088
3085.4406
3091.2902
3111.8683
3141.3026
3171.2446
3177.7738
3198.8786
3200.5350
3263.1538
3269.1881
3669.9945
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1400.39609827
Eh
Energy
Value
Units
HF
-1400.3960983
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1400.39609827
Eh
Energy
Value
Units
HF
-1400.3960983
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1400.46054641
Eh
Energy
Value
Units
HF
-1400.4605464
Eh
Report data
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