GENERAL INFO
Title:
ipconazole_RSS_CONF97_octanol
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/203120
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
n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1400.40286783
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1400.40286783
Eh
Zero-point correction
0.397845
Eh
Thermal correction to Energy
0.419553
Eh
Thermal correction to Enthalpy
0.420498
Eh
Thermal correction to Gibbs Free Energy
0.344626
Eh
Sum of electronic and zero-point Energies
-1400.005023
Eh
Sum of electronic and thermal Energies
-1399.983314
Eh
Sum of electronic and thermal Enthalpies
-1399.982370
Eh
Sum of electronic and thermal Free Energies
-1400.058242
Eh
IR spectrum
Selected frequency:
.... select ....
Base
16.3566
27.9534
32.6662
39.8749
55.5486
63.6892
85.1491
103.7513
122.9319
134.2762
141.1729
189.9170
233.3252
237.9504
246.4714
257.9250
268.6894
293.7430
301.6081
312.0452
326.3852
351.4196
388.3160
395.7201
413.9161
418.7316
443.9798
458.0020
507.9537
518.2229
562.6991
576.5315
638.6660
644.5703
654.0468
676.3710
687.2918
691.9316
726.3658
747.9663
762.5394
806.5601
821.8467
835.1133
845.4923
860.1194
873.6096
883.0503
901.2720
902.6457
932.7447
940.9172
955.6896
957.2218
965.0285
973.0360
979.5837
984.3570
1010.6079
1025.9659
1031.7632
1052.0157
1068.3962
1088.5306
1091.6400
1094.5441
1119.0818
1135.7204
1138.8859
1146.7672
1164.0238
1189.2558
1201.2151
1205.2830
1214.9987
1224.2961
1231.4324
1242.7146
1245.5264
1285.1314
1290.8817
1302.6623
1317.9119
1321.0833
1322.8878
1328.1741
1339.3258
1344.9056
1351.9090
1360.9219
1370.4636
1378.1965
1388.6645
1400.8880
1408.6251
1424.4198
1432.0431
1438.4415
1478.7770
1479.6123
1481.1070
1487.2138
1489.1688
1492.2086
1497.7424
1501.8107
1509.2840
1516.2547
1531.5274
1611.2921
1627.9110
3013.4820
3021.9114
3035.1607
3037.6884
3040.7245
3044.7333
3062.1238
3066.7043
3073.8119
3076.4252
3076.7999
3078.7433
3080.4713
3090.7136
3095.8205
3099.9431
3145.7301
3164.2462
3171.2276
3195.6496
3197.3602
3250.7818
3257.8655
3646.5051
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1400.40286783
Eh
Energy
Value
Units
HF
-1400.4028678
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1400.40286783
Eh
Energy
Value
Units
HF
-1400.4028678
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1400.46745695
Eh
Energy
Value
Units
HF
-1400.4674569
Eh
Report data
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