GENERAL INFO
Title:
pyrifenox_E_CONF35_gas
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/214548
Program:
Gaussian 16 EM64L-G16RevC.01
Author:
Pla Terrada, Paula
Formula:
C14H12Cl2N2O
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:
-1646.04653799
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1646.04653799
Eh
Zero-point correction
0.231826
Eh
Thermal correction to Energy
0.249262
Eh
Thermal correction to Enthalpy
0.250206
Eh
Thermal correction to Gibbs Free Energy
0.182827
Eh
Sum of electronic and zero-point Energies
-1645.814712
Eh
Sum of electronic and thermal Energies
-1645.797276
Eh
Sum of electronic and thermal Enthalpies
-1645.796332
Eh
Sum of electronic and thermal Free Energies
-1645.863711
Eh
IR spectrum
Selected frequency:
.... select ....
Base
13.7795
24.6822
31.3543
57.0252
63.8835
102.6804
113.6946
144.5693
170.5284
172.5797
187.9395
201.4028
245.4142
293.1653
312.6115
334.3414
399.6615
403.1513
411.1439
435.2678
447.0498
473.3252
511.1709
527.1089
551.3258
588.8162
639.3158
676.8339
697.3984
730.6893
733.8543
756.7423
807.2379
832.7723
833.4566
859.0634
882.5612
899.2149
946.7348
956.0716
972.9289
976.7122
1008.0046
1040.0585
1046.7967
1064.2316
1067.4771
1099.9707
1117.2269
1144.8894
1169.6784
1171.6864
1190.9771
1211.9859
1215.6262
1241.7225
1279.2511
1290.5687
1299.0090
1326.8082
1342.3063
1375.2045
1408.9572
1456.8898
1461.8753
1477.5356
1493.3199
1502.0043
1504.2641
1508.8394
1586.1870
1609.2942
1623.7129
1627.9313
1679.9630
3018.3011
3074.5770
3087.3393
3123.7019
3126.7586
3134.2893
3147.7949
3176.2590
3191.6959
3191.8959
3208.8633
3214.8337
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1646.04653799
Eh
Energy
Value
Units
HF
-1646.046538
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1646.04653799
Eh
Energy
Value
Units
HF
-1646.046538
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1646.10769176
Eh
Energy
Value
Units
HF
-1646.1076918
Eh
Report data
This HTML file