GENERAL INFO
Title:
pyrifenox_E_CONF45_water
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/214417
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
Polarizable Continuum Model (PCM)
Model:
PCM
Atomic radii
SMD-Coulomb.
Solvent
Water
Eps= 78.355300
Eps(inf)= 1.777849
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1646.05869978
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1646.05869978
Eh
Zero-point correction
0.232203
Eh
Thermal correction to Energy
0.249695
Eh
Thermal correction to Enthalpy
0.250639
Eh
Thermal correction to Gibbs Free Energy
0.182391
Eh
Sum of electronic and zero-point Energies
-1645.826497
Eh
Sum of electronic and thermal Energies
-1645.809005
Eh
Sum of electronic and thermal Enthalpies
-1645.808061
Eh
Sum of electronic and thermal Free Energies
-1645.876309
Eh
IR spectrum
Selected frequency:
.... select ....
Base
5.9793
28.9000
32.0788
48.5308
63.5862
94.2337
110.0737
144.8134
170.5806
177.5122
192.8376
201.3365
241.6495
293.2348
312.8183
336.8531
396.9035
405.3177
412.8636
429.6837
446.1411
473.1146
506.3560
525.6850
549.0180
589.5320
640.3968
672.7992
698.8463
726.9863
733.6011
753.5176
804.3365
829.5671
834.4251
858.3108
883.1527
885.5687
948.7878
956.2434
978.5776
978.8958
1011.9365
1038.2692
1044.8482
1047.1034
1062.8574
1093.6788
1110.4008
1137.7808
1165.5196
1171.6560
1189.4931
1209.7974
1211.3859
1239.9482
1277.9459
1288.2620
1299.5983
1323.2942
1342.2860
1373.8354
1405.7673
1454.1483
1460.4515
1466.4132
1478.1444
1486.1121
1498.3372
1506.6254
1587.3852
1614.1776
1620.1733
1626.8300
1889.5947
3026.2769
3078.1977
3099.3209
3131.5125
3137.9899
3162.5257
3170.3687
3185.1876
3196.6390
3199.5940
3213.0296
3216.9834
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1646.05869978
Eh
Energy
Value
Units
HF
-1646.0586998
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1646.05869978
Eh
Energy
Value
Units
HF
-1646.0586998
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1646.11854008
Eh
Energy
Value
Units
HF
-1646.1185401
Eh
Report data
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