GENERAL INFO
Title:
ipconazole_RSS_CONF6_octanol
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/203125
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:
-1400.40553700
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1400.40553700
Eh
Zero-point correction
0.398352
Eh
Thermal correction to Energy
0.419576
Eh
Thermal correction to Enthalpy
0.420520
Eh
Thermal correction to Gibbs Free Energy
0.347983
Eh
Sum of electronic and zero-point Energies
-1400.007185
Eh
Sum of electronic and thermal Energies
-1399.985961
Eh
Sum of electronic and thermal Enthalpies
-1399.985017
Eh
Sum of electronic and thermal Free Energies
-1400.057554
Eh
IR spectrum
Selected frequency:
.... select ....
Base
25.4239
37.5867
53.2899
70.4046
75.9631
85.5963
96.5935
114.3073
134.0474
144.7284
171.4961
209.9237
225.1444
236.5029
244.5332
267.9006
279.9943
284.3845
308.4691
318.0360
330.8822
356.2084
388.8016
417.1125
419.2186
432.4760
444.8689
488.0934
527.5604
546.1325
566.9950
587.7043
593.4754
614.0894
644.1473
655.5432
662.4208
688.1376
708.5766
738.4195
777.1903
819.6323
829.0928
836.4321
846.9601
876.7107
880.5783
897.0490
908.2436
913.1486
934.2849
955.9946
961.0350
962.7009
968.0527
974.2352
984.9370
986.4399
1010.6788
1026.2429
1031.8853
1050.4765
1056.1049
1080.6409
1092.8625
1102.9004
1125.5704
1128.5305
1136.9004
1151.6888
1173.7262
1188.4002
1200.1156
1204.0050
1215.8496
1219.3283
1225.8125
1234.4533
1246.7981
1298.7473
1299.8708
1307.6526
1319.9181
1330.6970
1334.5836
1342.6722
1343.9746
1346.7945
1356.3600
1369.8765
1375.7814
1381.1564
1392.0032
1398.2285
1404.6908
1421.7468
1430.5775
1434.3357
1471.8310
1480.7230
1482.1407
1485.4751
1487.8094
1489.1741
1501.2392
1502.2133
1508.0299
1516.5311
1535.0481
1611.8816
1628.6286
2998.0584
3009.0468
3011.8320
3017.5321
3022.9900
3023.8230
3034.5598
3043.4804
3068.0968
3071.3980
3076.5131
3077.6748
3080.4742
3081.9074
3083.7837
3105.1805
3145.2505
3165.4970
3174.7337
3196.3940
3198.4349
3255.7784
3259.0148
3653.3910
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1400.40553700
Eh
Energy
Value
Units
HF
-1400.405537
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1400.40553700
Eh
Energy
Value
Units
HF
-1400.405537
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1400.47029013
Eh
Energy
Value
Units
HF
-1400.4702901
Eh
Report data
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