GENERAL INFO
Title:
ipconazole_RSS_CONF97_gas
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/203138
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:
-1400.37364163
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1400.37364163
Eh
Zero-point correction
0.398802
Eh
Thermal correction to Energy
0.420366
Eh
Thermal correction to Enthalpy
0.421310
Eh
Thermal correction to Gibbs Free Energy
0.346161
Eh
Sum of electronic and zero-point Energies
-1399.974840
Eh
Sum of electronic and thermal Energies
-1399.953276
Eh
Sum of electronic and thermal Enthalpies
-1399.952332
Eh
Sum of electronic and thermal Free Energies
-1400.027481
Eh
IR spectrum
Selected frequency:
.... select ....
Base
20.5385
30.6421
34.7984
41.5630
58.1281
62.8601
89.0760
116.8394
122.2230
138.4568
143.0494
181.5338
236.6126
241.8980
245.6779
257.3454
270.7411
296.7116
305.8119
312.6843
325.0399
351.3323
382.6417
392.9292
408.0842
418.8292
447.8522
456.3735
519.7260
566.0910
572.2839
607.3001
641.7677
647.9869
652.2182
671.2257
685.2519
690.3516
727.3010
752.4787
767.5756
820.5161
825.1519
835.7734
845.6656
856.5883
861.1738
889.2004
899.0150
900.9536
932.4284
939.1575
960.5956
961.1200
973.7105
975.9169
978.0779
979.6932
1013.3920
1032.3203
1035.0308
1051.6411
1074.5569
1089.0592
1092.8150
1101.0608
1121.4784
1136.9137
1142.2059
1167.0157
1172.0891
1191.2708
1204.5129
1211.6621
1212.5002
1226.6333
1238.4572
1243.5219
1253.8139
1296.7476
1307.7279
1309.7695
1318.5779
1324.5933
1327.1193
1334.0668
1345.1883
1350.9537
1363.3552
1366.9694
1374.0151
1381.6477
1392.9523
1397.0877
1410.4255
1431.1149
1438.1372
1441.4430
1469.0055
1487.3768
1488.8325
1492.8749
1499.4450
1504.5883
1508.6043
1513.3923
1520.7061
1522.4810
1537.4345
1611.8106
1635.5945
3019.4160
3022.7074
3026.3841
3036.9736
3045.0397
3048.5567
3051.9898
3060.2155
3063.0563
3080.9267
3083.8039
3086.6096
3086.9483
3092.8731
3096.6077
3104.3449
3120.7102
3153.8553
3167.3983
3195.6741
3197.2455
3244.2647
3250.6293
3674.9671
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1400.37364163
Eh
Energy
Value
Units
HF
-1400.3736416
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1400.37364163
Eh
Energy
Value
Units
HF
-1400.3736416
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1400.43961668
Eh
Energy
Value
Units
HF
-1400.4396167
Eh
Report data
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