GENERAL INFO
Title:
pyrifenox_Z_CONF7_water
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/214276
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:
-1646.05895542
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1646.05895542
Eh
Zero-point correction
0.232001
Eh
Thermal correction to Energy
0.249585
Eh
Thermal correction to Enthalpy
0.250530
Eh
Thermal correction to Gibbs Free Energy
0.182451
Eh
Sum of electronic and zero-point Energies
-1645.826955
Eh
Sum of electronic and thermal Energies
-1645.809370
Eh
Sum of electronic and thermal Enthalpies
-1645.808426
Eh
Sum of electronic and thermal Free Energies
-1645.876504
Eh
IR spectrum
Selected frequency:
.... select ....
Base
14.3400
22.7719
31.3341
36.8718
62.5333
83.7388
124.4646
132.1334
166.4822
171.3704
182.2147
203.5998
245.7620
302.8553
322.4336
344.8265
375.3907
393.0728
405.1937
408.1904
446.2126
458.0049
479.3629
560.9746
581.7483
619.0000
629.8807
642.9077
695.3329
700.2605
728.4078
758.3575
809.7803
819.5362
833.9648
858.6185
878.0984
895.1922
954.4414
957.4213
977.1532
980.7828
1014.6267
1024.5425
1043.9525
1062.5128
1063.3469
1106.5146
1131.1286
1138.1977
1166.1913
1172.5267
1187.7635
1213.5843
1218.5746
1238.3537
1274.9903
1287.8778
1300.7417
1311.0546
1328.7113
1372.0215
1404.3735
1454.9881
1460.5504
1461.2768
1465.3305
1487.3945
1496.9443
1506.1041
1589.4274
1615.0106
1621.0824
1630.1396
1944.3559
3025.8429
3050.3962
3098.6914
3107.4935
3138.0586
3160.1366
3169.9521
3175.5860
3194.4165
3198.7009
3213.0419
3215.0019
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1646.05895542
Eh
Energy
Value
Units
HF
-1646.0589554
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1646.05895542
Eh
Energy
Value
Units
HF
-1646.0589554
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1646.11883503
Eh
Energy
Value
Units
HF
-1646.118835
Eh
Report data
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