GENERAL INFO
Title:
ipconazole_RSS_CONF24_gas
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/203148
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:
-1400.37529470
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1400.37529470
Eh
Zero-point correction
0.398873
Eh
Thermal correction to Energy
0.420269
Eh
Thermal correction to Enthalpy
0.421213
Eh
Thermal correction to Gibbs Free Energy
0.347044
Eh
Sum of electronic and zero-point Energies
-1399.976422
Eh
Sum of electronic and thermal Energies
-1399.955026
Eh
Sum of electronic and thermal Enthalpies
-1399.954082
Eh
Sum of electronic and thermal Free Energies
-1400.028250
Eh
IR spectrum
Selected frequency:
.... select ....
Base
24.7163
29.8499
44.2674
47.1690
65.5883
71.1497
82.5296
119.6698
125.2509
153.6381
160.9225
185.0603
216.8912
235.4423
240.7684
265.0965
272.7436
282.2426
310.7337
322.2759
335.2189
364.9152
403.6143
412.3663
420.5944
430.6355
437.8448
480.6884
542.6063
545.8429
579.7337
589.9132
595.2234
611.2273
647.6985
662.8345
676.9633
692.9080
717.5404
760.0364
773.0751
821.5229
835.1352
841.6778
855.0044
860.2713
864.8467
903.6667
906.0460
922.3392
934.8040
947.1892
965.7159
968.2371
972.3402
975.3777
986.6602
996.7109
1015.1872
1031.1078
1032.1790
1047.3033
1053.6297
1087.7094
1100.7781
1103.5037
1117.1296
1131.5735
1143.0403
1166.2052
1168.8949
1182.8153
1202.9891
1214.3392
1217.5810
1224.9083
1227.1370
1234.4752
1252.7563
1308.2870
1308.4736
1317.7158
1323.3242
1327.7166
1337.4631
1346.1130
1350.2502
1351.3395
1362.0966
1369.3215
1375.4312
1380.4574
1389.2422
1404.1904
1410.5716
1421.1458
1433.3138
1439.5382
1469.4879
1486.4053
1491.7342
1498.0694
1500.5550
1505.0544
1512.3994
1514.8010
1515.9686
1523.2906
1535.1738
1611.3751
1635.5215
3006.9566
3008.6528
3011.8448
3015.2769
3019.0699
3026.5464
3029.2038
3049.4105
3074.2972
3075.9226
3080.4437
3085.1575
3086.7660
3088.3057
3091.1470
3102.1416
3135.6712
3158.6238
3164.8997
3195.6707
3196.7419
3245.7124
3250.8743
3679.3936
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1400.37529470
Eh
Energy
Value
Units
HF
-1400.3752947
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1400.37529470
Eh
Energy
Value
Units
HF
-1400.3752947
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1400.44150952
Eh
Energy
Value
Units
HF
-1400.4415095
Eh
Report data
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