GENERAL INFO
Title:
ipconazole_RRS_CONF30_gas
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/203415
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
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1400.37424341
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1400.37424341
Eh
Zero-point correction
0.398711
Eh
Thermal correction to Energy
0.420201
Eh
Thermal correction to Enthalpy
0.421145
Eh
Thermal correction to Gibbs Free Energy
0.346792
Eh
Sum of electronic and zero-point Energies
-1399.975533
Eh
Sum of electronic and thermal Energies
-1399.954042
Eh
Sum of electronic and thermal Enthalpies
-1399.953098
Eh
Sum of electronic and thermal Free Energies
-1400.027451
Eh
IR spectrum
Selected frequency:
.... select ....
Base
25.7230
30.6599
36.2401
49.1733
71.0212
83.5797
92.9918
108.5880
118.4197
153.5556
159.6101
170.2063
213.0102
222.3389
252.3545
257.8788
271.0912
295.4373
322.3912
329.8778
338.8913
363.9617
384.9380
401.5629
405.7573
418.9130
436.2371
466.5058
497.5491
540.9761
567.0642
586.5236
589.2901
632.0370
647.8394
657.6606
672.3324
691.4791
722.9385
761.9336
775.6797
819.1771
834.6523
836.8417
855.7313
858.1878
862.5252
882.0115
901.7851
903.3179
944.5059
947.7618
961.4327
973.1446
975.8250
979.3559
982.1773
994.3372
1026.1919
1032.3647
1036.2431
1051.8660
1066.4938
1085.5110
1100.9749
1110.8012
1129.9419
1139.5081
1151.7875
1160.1522
1167.2096
1196.6178
1210.5005
1213.0395
1222.4091
1227.7936
1243.6452
1253.3462
1262.9207
1294.0109
1305.3712
1310.5521
1317.3752
1321.9348
1337.6690
1340.6033
1345.5314
1352.0003
1355.0110
1362.7045
1374.4703
1387.8921
1396.1867
1411.0704
1418.0957
1433.3084
1439.0891
1444.6984
1471.1981
1485.1252
1489.6218
1493.7302
1499.4271
1504.3803
1510.2818
1516.5572
1522.6964
1523.6192
1536.7754
1612.5355
1635.7899
2978.1507
3003.4069
3012.6873
3015.9292
3019.6557
3024.4127
3030.9890
3044.6341
3074.6151
3075.0759
3076.5822
3082.2546
3088.9251
3093.1627
3096.4431
3121.5661
3124.3682
3159.5204
3161.6492
3196.1210
3197.1887
3244.2733
3251.2361
3665.2270
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1400.37424341
Eh
Energy
Value
Units
HF
-1400.3742434
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1400.37424341
Eh
Energy
Value
Units
HF
-1400.3742434
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1400.44046369
Eh
Energy
Value
Units
HF
-1400.4404637
Eh
Report data
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