GENERAL INFO
Title:
pyrifenox_E_CONF38_gas
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/214546
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:
-1646.04653797
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1646.04653797
Eh
Zero-point correction
0.231826
Eh
Thermal correction to Energy
0.249262
Eh
Thermal correction to Enthalpy
0.250206
Eh
Thermal correction to Gibbs Free Energy
0.182827
Eh
Sum of electronic and zero-point Energies
-1645.814712
Eh
Sum of electronic and thermal Energies
-1645.797276
Eh
Sum of electronic and thermal Enthalpies
-1645.796332
Eh
Sum of electronic and thermal Free Energies
-1645.863711
Eh
IR spectrum
Selected frequency:
.... select ....
Base
13.7844
24.6791
31.3493
57.0182
63.8723
102.6765
113.6787
144.5653
170.5296
172.5735
187.9301
201.4057
245.4122
293.1676
312.6055
334.3338
399.6575
403.1499
411.1418
435.2654
447.0483
473.3233
511.1753
527.1099
551.3229
588.8161
639.3157
676.8339
697.4010
730.6868
733.8536
756.7418
807.2357
832.7728
833.4549
859.0619
882.5548
899.2915
946.7349
956.0743
972.9301
976.7064
1008.0006
1040.0645
1046.8020
1064.2310
1067.4721
1099.9655
1117.2204
1144.8856
1169.6778
1171.6795
1190.9773
1211.9869
1215.6287
1241.7222
1279.2496
1290.5698
1299.0171
1326.8101
1342.3118
1375.2017
1408.9608
1456.8917
1461.8639
1477.5325
1493.3199
1502.0067
1504.2568
1508.8369
1586.1960
1609.2955
1623.7216
1627.9329
1679.9717
3018.3221
3074.5695
3087.3729
3123.6923
3126.7887
3134.2962
3147.8094
3176.2602
3191.6924
3191.8984
3208.8648
3214.8450
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1646.04653797
Eh
Energy
Value
Units
HF
-1646.046538
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1646.04653797
Eh
Energy
Value
Units
HF
-1646.046538
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1646.10769179
Eh
Energy
Value
Units
HF
-1646.1076918
Eh
Report data
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