GENERAL INFO
Title:
pyrifenox_E_CONF35_water
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/214427
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:
-1646.05869972
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1646.05869972
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
0.182379
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
-1645.876321
Eh
IR spectrum
Selected frequency:
.... select ....
Base
5.9177
28.8750
32.0704
48.4991
63.5557
94.2032
110.0605
144.8061
170.5720
177.4850
192.7870
201.3334
241.6265
293.2371
312.8123
336.8547
396.9102
405.3159
412.8652
429.6808
446.1386
473.1080
506.3606
525.6809
549.0159
589.5334
640.3938
672.8003
698.8403
726.9779
733.6093
753.5250
804.3338
829.5681
834.4272
858.3101
883.1674
885.5823
948.7891
956.2434
978.5671
978.8928
1011.9265
1038.2740
1044.8508
1047.1367
1062.8526
1093.6893
1110.4052
1137.7677
1165.5195
1171.6661
1189.4897
1209.7906
1211.3896
1239.9611
1277.9513
1288.2420
1299.6018
1323.2799
1342.3033
1373.8594
1405.7821
1454.1508
1460.4617
1466.3912
1478.1368
1486.1315
1498.3391
1506.6328
1587.3913
1614.1748
1620.1845
1626.8377
1889.6461
3026.2610
3078.2144
3099.2882
3131.5364
3137.9855
3162.5405
3170.3892
3185.2129
3196.6380
3199.6055
3213.0269
3216.9469
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1646.05869972
Eh
Energy
Value
Units
HF
-1646.0586997
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1646.05869972
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:
-1646.11854043
Eh
Energy
Value
Units
HF
-1646.1185404
Eh
Report data
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