GENERAL INFO
Title:
ipconazole_RSR_CONF116_octanol
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/203293
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:
-1400.40251947
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1400.40251947
Eh
Zero-point correction
0.397659
Eh
Thermal correction to Energy
0.419331
Eh
Thermal correction to Enthalpy
0.420275
Eh
Thermal correction to Gibbs Free Energy
0.345568
Eh
Sum of electronic and zero-point Energies
-1400.004861
Eh
Sum of electronic and thermal Energies
-1399.983188
Eh
Sum of electronic and thermal Enthalpies
-1399.982244
Eh
Sum of electronic and thermal Free Energies
-1400.056951
Eh
IR spectrum
Selected frequency:
.... select ....
Base
23.3304
35.2897
37.5110
45.6870
60.1088
80.4638
94.8725
106.7361
116.6306
149.4840
161.5307
187.6788
219.9006
239.4749
256.4954
273.9656
279.7806
294.0099
304.4080
312.9655
323.2196
341.7652
372.9383
393.6088
407.7514
409.6714
421.2163
426.6372
471.2425
484.0995
544.3890
574.4922
604.4277
644.6243
650.4755
670.1166
690.4600
708.8226
729.0302
741.7660
775.7172
810.7758
826.0455
838.2762
857.6001
864.0042
877.2355
878.7548
897.2108
901.2134
936.2986
942.2965
952.2339
966.2105
967.6286
975.3208
987.8957
990.4561
1023.0015
1026.0026
1030.7772
1042.4994
1048.2272
1071.3762
1091.3796
1096.3434
1110.7951
1126.1009
1143.8226
1145.2093
1149.9061
1180.1313
1191.1189
1204.7669
1210.9903
1225.1015
1226.8255
1243.4078
1258.3020
1283.1368
1295.1196
1297.7977
1299.9776
1318.9041
1325.2906
1331.4118
1337.9300
1342.0457
1345.5856
1360.3297
1368.9872
1373.9765
1394.6316
1399.1278
1399.5217
1408.7007
1415.9252
1434.2414
1460.3828
1479.9573
1484.7988
1486.9967
1488.4989
1491.4192
1492.4664
1513.9157
1516.4537
1517.2443
1532.0270
1611.6880
1628.3562
2994.7950
3003.8182
3010.3515
3013.6351
3018.0169
3021.9618
3042.7002
3063.0649
3064.1443
3071.0762
3078.0225
3087.3445
3094.4859
3106.3363
3116.7607
3130.4065
3160.6706
3167.1579
3169.0985
3195.2252
3196.3083
3246.0586
3269.2037
3812.2647
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1400.40251947
Eh
Energy
Value
Units
HF
-1400.4025195
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1400.40251947
Eh
Energy
Value
Units
HF
-1400.4025195
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1400.46723253
Eh
Energy
Value
Units
HF
-1400.4672325
Eh
Report data
This HTML file