GENERAL INFO
Title:
pyrifenox_E_CONF34_water
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/214428
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:
-1646.05869973
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1646.05869973
Eh
Zero-point correction
0.232203
Eh
Thermal correction to Energy
0.249694
Eh
Thermal correction to Enthalpy
0.250639
Eh
Thermal correction to Gibbs Free Energy
0.182392
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
-1645.876308
Eh
IR spectrum
Selected frequency:
.... select ....
Base
5.9941
28.8886
32.0773
48.5057
63.5633
94.2149
110.0745
144.8079
170.5733
177.5161
192.8419
201.3365
241.6391
293.2338
312.8234
336.8507
396.9088
405.3192
412.8642
429.6854
446.1379
473.1126
506.3562
525.6829
549.0185
589.5318
640.3945
672.7988
698.8470
726.9881
733.6064
753.5193
804.3364
829.5685
834.4258
858.3087
883.1562
885.5602
948.7989
956.2440
978.5798
978.8933
1011.9391
1038.2702
1044.8487
1047.1296
1062.8543
1093.6855
1110.3992
1137.7749
1165.5172
1171.6598
1189.4888
1209.7929
1211.3900
1239.9531
1277.9464
1288.2473
1299.5928
1323.2855
1342.2892
1373.8463
1405.7720
1454.1468
1460.4573
1466.4162
1478.1373
1486.1188
1498.3323
1506.6291
1587.3868
1614.1720
1620.1721
1626.8296
1889.6037
3026.2592
3078.1972
3099.2917
3131.5170
3137.9805
3162.5377
3170.3740
3185.2019
3196.6345
3199.5988
3213.0272
3216.9605
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1646.05869973
Eh
Energy
Value
Units
HF
-1646.0586997
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1646.05869973
Eh
Energy
Value
Units
HF
-1646.0586997
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1646.11854014
Eh
Energy
Value
Units
HF
-1646.1185401
Eh
Report data
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