GENERAL INFO
Title:
etaconazole_RR_CONF48_gas
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/204599
Program:
Gaussian 16 EM64L-G16RevC.01
Author:
Pla Terrada, Paula
Formula:
C14H15Cl2N3O2
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:
-1777.91672135
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1777.91672135
Eh
Zero-point correction
0.278450
Eh
Thermal correction to Energy
0.297413
Eh
Thermal correction to Enthalpy
0.298357
Eh
Thermal correction to Gibbs Free Energy
0.228739
Eh
Sum of electronic and zero-point Energies
-1777.638272
Eh
Sum of electronic and thermal Energies
-1777.619309
Eh
Sum of electronic and thermal Enthalpies
-1777.618364
Eh
Sum of electronic and thermal Free Energies
-1777.687982
Eh
IR spectrum
Selected frequency:
.... select ....
Base
21.6477
29.0160
45.8972
59.2143
68.4429
93.7062
98.0124
126.2166
148.5364
169.2915
175.2878
187.3741
202.3556
232.0682
249.0989
281.2164
306.1873
333.0679
357.1074
394.0598
402.0424
427.8680
456.9054
466.0985
509.5746
528.2881
580.3779
628.6179
643.3129
677.7144
681.4970
693.1606
722.5602
752.3067
799.4488
805.0587
822.4430
847.3443
859.4373
885.5854
887.4044
893.9830
897.1192
965.6816
972.6037
978.3455
987.5616
990.3215
1021.9620
1035.0415
1053.2162
1060.5604
1079.1021
1085.6424
1121.0717
1156.0812
1158.1974
1163.8890
1170.2493
1181.4192
1209.9847
1228.0706
1235.4555
1247.8960
1286.8040
1289.6604
1304.8799
1307.4605
1340.2857
1346.6536
1359.7590
1382.1919
1389.6464
1398.6411
1407.3811
1419.9207
1428.9315
1457.5251
1472.5954
1495.0754
1496.2403
1504.9461
1507.5490
1513.0861
1539.8000
1591.3679
1622.7297
2994.2588
3015.2008
3022.9559
3034.4461
3065.3796
3090.0559
3096.7438
3097.2230
3120.9706
3153.6258
3197.1243
3210.5250
3214.1274
3245.2496
3255.9235
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1777.91672135
Eh
Energy
Value
Units
HF
-1777.9167214
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1777.91672135
Eh
Energy
Value
Units
HF
-1777.9167214
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1777.98694208
Eh
Energy
Value
Units
HF
-1777.9869421
Eh
Report data
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