GENERAL INFO
Title:
penconazole_CONF18_gas
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/202717
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:
-1589.32435714
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1589.32435714
Eh
Zero-point correction
0.263155
Eh
Thermal correction to Energy
0.280336
Eh
Thermal correction to Enthalpy
0.281280
Eh
Thermal correction to Gibbs Free Energy
0.214371
Eh
Sum of electronic and zero-point Energies
-1589.061203
Eh
Sum of electronic and thermal Energies
-1589.044022
Eh
Sum of electronic and thermal Enthalpies
-1589.043077
Eh
Sum of electronic and thermal Free Energies
-1589.109987
Eh
IR spectrum
Selected frequency:
.... select ....
Base
12.9537
27.6241
30.6658
51.9910
64.9756
79.8873
111.1536
152.4780
168.1216
175.1399
182.3979
206.6946
239.2502
282.1190
328.0397
362.3338
375.7720
392.9427
411.7277
424.9325
482.6727
488.1902
524.1577
583.9165
660.5768
666.3013
691.4509
709.1788
739.1753
757.2462
778.2220
828.0215
831.9558
851.6334
869.7339
884.5391
886.7856
898.9659
965.1735
968.5699
975.9114
994.5390
1017.4033
1040.3838
1065.8777
1080.4722
1116.5302
1125.1363
1135.7538
1162.1249
1170.9900
1187.5868
1222.0998
1226.9282
1260.5353
1280.7750
1294.3797
1304.0315
1308.8425
1340.4815
1354.1324
1365.0420
1382.6179
1385.3296
1392.4190
1402.5334
1422.1503
1424.5643
1461.9582
1488.2706
1489.5543
1498.0472
1504.0281
1505.6833
1513.6225
1538.1750
1593.5351
1624.6495
3012.4028
3019.6807
3021.2987
3041.3417
3055.0069
3060.6121
3085.1799
3091.2099
3106.5798
3127.8734
3172.4554
3203.6967
3215.4078
3244.8954
3249.0886
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1589.32435714
Eh
Energy
Value
Units
HF
-1589.3243571
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1589.32435714
Eh
Energy
Value
Units
HF
-1589.3243571
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1589.38043976
Eh
Energy
Value
Units
HF
-1589.3804398
Eh
Report data
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