GENERAL INFO
Title:
penconazole_CONF27_gas
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/202711
Program:
Gaussian 16 EM64L-G16RevC.01
Author:
Pla Terrada, Paula
Formula:
C13H15Cl2N3
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:
-1589.32517150
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1589.32517150
Eh
Zero-point correction
0.263410
Eh
Thermal correction to Energy
0.280501
Eh
Thermal correction to Enthalpy
0.281445
Eh
Thermal correction to Gibbs Free Energy
0.215029
Eh
Sum of electronic and zero-point Energies
-1589.061762
Eh
Sum of electronic and thermal Energies
-1589.044671
Eh
Sum of electronic and thermal Enthalpies
-1589.043727
Eh
Sum of electronic and thermal Free Energies
-1589.110142
Eh
IR spectrum
Selected frequency:
.... select ....
Base
17.0445
29.4974
36.8827
47.9874
57.7208
89.6028
126.2438
146.8859
165.5910
171.5513
182.3825
220.6221
256.8128
279.4695
324.5066
367.7254
379.1594
393.6390
403.1673
435.4287
463.6198
510.3020
539.8116
581.7771
652.3626
667.9804
692.6933
701.8647
724.9151
766.9084
795.5258
827.6647
841.3450
846.7649
857.5896
884.6710
897.9726
910.0246
927.6245
973.5946
974.2830
1006.1406
1033.8741
1051.5727
1060.7572
1084.9543
1113.8450
1120.7546
1132.7287
1161.5630
1170.4867
1193.0733
1223.9349
1225.2841
1253.5920
1291.8929
1301.5428
1305.5242
1307.6501
1335.5257
1358.7715
1374.3598
1382.7558
1386.5652
1400.4358
1405.1561
1419.5455
1424.2231
1455.5822
1486.8192
1495.4459
1496.9119
1501.9528
1508.1021
1512.9925
1537.8309
1592.9916
1625.3241
3018.1423
3020.2956
3029.9818
3047.3657
3062.9111
3065.3502
3079.0584
3084.2381
3089.0446
3120.7228
3185.5109
3205.7741
3214.4725
3241.2820
3247.7923
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1589.32517150
Eh
Energy
Value
Units
HF
-1589.3251715
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1589.32517150
Eh
Energy
Value
Units
HF
-1589.3251715
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1589.38103289
Eh
Energy
Value
Units
HF
-1589.3810329
Eh
Report data
This HTML file