GENERAL INFO
Title:
pyrifenox_E_CONF31_gas
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/214550
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:
-1646.04632893
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1646.04632893
Eh
Zero-point correction
0.231859
Eh
Thermal correction to Energy
0.249281
Eh
Thermal correction to Enthalpy
0.250225
Eh
Thermal correction to Gibbs Free Energy
0.183076
Eh
Sum of electronic and zero-point Energies
-1645.814470
Eh
Sum of electronic and thermal Energies
-1645.797048
Eh
Sum of electronic and thermal Enthalpies
-1645.796104
Eh
Sum of electronic and thermal Free Energies
-1645.863253
Eh
IR spectrum
Selected frequency:
.... select ....
Base
14.6162
29.1434
33.6993
51.7519
66.8513
100.9034
113.6043
145.5082
170.2127
172.7958
188.6778
201.5518
244.3500
295.1751
308.0085
339.5631
399.8187
406.6789
409.1775
431.8296
449.2294
474.1247
511.8252
528.1344
551.4057
588.7115
638.9369
676.6377
696.4471
729.4077
734.2440
756.5316
805.2977
832.4064
834.4174
857.7701
882.7196
905.0525
948.8320
957.3482
973.3401
974.4557
1003.7022
1042.6703
1043.9458
1064.3677
1069.1625
1098.8514
1117.3534
1144.7483
1169.7942
1171.6589
1187.7561
1211.5077
1219.5099
1239.1553
1279.3558
1289.7574
1298.5721
1326.5716
1342.1475
1374.8929
1408.6210
1457.3634
1462.5543
1477.8162
1493.9217
1501.8808
1503.4252
1508.1426
1585.1706
1609.9764
1622.9209
1628.1903
1677.1212
3019.2065
3076.5443
3088.6541
3126.0422
3129.3452
3147.5598
3160.9389
3161.3507
3186.3059
3191.9042
3208.2131
3214.4317
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1646.04632893
Eh
Energy
Value
Units
HF
-1646.0463289
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1646.04632893
Eh
Energy
Value
Units
HF
-1646.0463289
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1646.10750466
Eh
Energy
Value
Units
HF
-1646.1075047
Eh
Report data
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