GENERAL INFO
Title:
ipconazole_RSS_CONF85_octanol
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/203122
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:
-1400.40286696
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1400.40286696
Eh
Zero-point correction
0.397835
Eh
Thermal correction to Energy
0.419547
Eh
Thermal correction to Enthalpy
0.420491
Eh
Thermal correction to Gibbs Free Energy
0.344586
Eh
Sum of electronic and zero-point Energies
-1400.005032
Eh
Sum of electronic and thermal Energies
-1399.983320
Eh
Sum of electronic and thermal Enthalpies
-1399.982376
Eh
Sum of electronic and thermal Free Energies
-1400.058281
Eh
IR spectrum
Selected frequency:
.... select ....
Base
16.2063
27.8007
32.5225
39.6085
55.3031
63.4360
85.1635
103.7450
122.8218
134.3441
141.1721
189.8399
233.3490
237.8712
246.4537
257.8594
268.6025
293.7301
301.4405
311.9701
326.2871
351.4086
388.2434
395.6893
413.8007
418.7356
443.9747
458.0427
508.8223
518.2327
562.7485
576.6031
638.7033
644.5617
653.9523
676.4122
687.2623
691.8669
726.3321
747.9693
762.5214
806.6160
821.8558
835.2435
845.4948
860.1263
872.9445
883.0849
901.2234
902.5470
932.7477
940.8767
955.7538
957.2912
965.1256
973.0136
979.5726
984.4654
1010.6150
1025.9443
1031.7442
1052.0311
1068.4174
1088.4610
1091.6219
1094.6096
1119.0654
1135.6675
1138.8873
1146.7138
1164.0700
1189.1664
1201.1749
1205.3018
1214.9425
1224.3104
1231.4183
1242.7099
1245.5236
1285.0565
1290.8861
1302.5822
1317.8970
1321.0379
1322.9448
1328.1491
1339.2698
1344.8597
1352.0584
1360.7939
1370.2646
1378.0130
1388.6212
1400.9032
1408.6429
1424.4780
1432.0388
1438.4225
1478.6184
1479.5759
1481.0207
1487.2372
1489.1355
1492.1585
1497.7337
1501.7128
1509.4768
1516.2372
1531.4025
1611.2441
1627.8955
3013.4309
3021.8176
3035.0010
3037.8505
3040.6511
3044.8257
3062.0482
3066.4645
3073.7525
3076.2832
3076.7303
3078.6422
3080.3802
3090.5878
3095.7415
3099.8507
3145.5905
3164.3043
3171.1551
3195.5518
3197.2284
3250.8291
3257.8042
3646.8960
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1400.40286696
Eh
Energy
Value
Units
HF
-1400.402867
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1400.40286696
Eh
Energy
Value
Units
HF
-1400.402867
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1400.46745272
Eh
Energy
Value
Units
HF
-1400.4674527
Eh
Report data
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