GENERAL INFO
Title:
pyrifenox_E_CONF18_gas
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/214560
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:
-1646.04415706
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1646.04415706
Eh
Zero-point correction
0.231545
Eh
Thermal correction to Energy
0.249051
Eh
Thermal correction to Enthalpy
0.249996
Eh
Thermal correction to Gibbs Free Energy
0.182522
Eh
Sum of electronic and zero-point Energies
-1645.812612
Eh
Sum of electronic and thermal Energies
-1645.795106
Eh
Sum of electronic and thermal Enthalpies
-1645.794161
Eh
Sum of electronic and thermal Free Energies
-1645.861635
Eh
IR spectrum
Selected frequency:
.... select ....
Base
13.7032
30.6407
38.0303
41.7621
58.0952
92.4386
101.5717
148.2838
169.1765
177.1298
178.5716
207.5454
243.9272
291.7082
319.1297
335.6358
400.9436
401.7908
406.8052
419.7741
448.1225
475.9185
506.2535
530.7941
549.5175
586.3819
639.5602
678.6683
699.6297
728.7888
738.3179
748.7683
803.7039
829.4597
836.5906
854.6549
885.9681
901.5206
948.2140
955.3947
970.3770
971.6175
1002.9213
1042.9325
1045.2606
1064.7995
1067.5981
1101.2153
1117.0841
1144.9306
1170.7212
1171.8955
1184.2195
1211.0281
1218.0772
1239.2504
1279.1049
1290.0055
1296.6271
1318.6574
1337.5690
1373.2033
1405.4647
1457.8140
1462.3169
1477.3768
1488.4065
1503.6039
1504.5029
1508.1735
1586.8415
1611.8463
1623.8593
1629.6949
1691.9448
3019.4970
3047.1182
3089.3193
3121.7080
3128.8320
3146.0446
3149.5674
3160.8801
3172.3769
3186.8979
3205.8765
3214.6920
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1646.04415706
Eh
Energy
Value
Units
HF
-1646.0441571
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1646.04415706
Eh
Energy
Value
Units
HF
-1646.0441571
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1646.10543758
Eh
Energy
Value
Units
HF
-1646.1054376
Eh
Report data
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