GENERAL INFO
Title:
fenarimol_CONF18_gas
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/215347
Program:
Gaussian 16 EM64L-G16RevC.01
Author:
Pla Terrada, Paula
Formula:
C17H12Cl2N2O
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:
-1760.44952025
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1760.44952025
Eh
Zero-point correction
0.251401
Eh
Thermal correction to Energy
0.269482
Eh
Thermal correction to Enthalpy
0.270427
Eh
Thermal correction to Gibbs Free Energy
0.203535
Eh
Sum of electronic and zero-point Energies
-1760.198119
Eh
Sum of electronic and thermal Energies
-1760.180038
Eh
Sum of electronic and thermal Enthalpies
-1760.179094
Eh
Sum of electronic and thermal Free Energies
-1760.245985
Eh
IR spectrum
Selected frequency:
.... select ....
Base
30.6766
38.4354
47.1349
54.8224
67.4973
82.1636
141.2921
151.6138
177.2211
202.8695
231.9363
245.0803
283.2939
309.5523
326.7016
342.7948
369.4149
376.0983
410.6390
417.8939
421.7273
446.9204
456.0467
472.2467
504.4418
534.0059
545.6845
596.0041
644.7716
645.7713
654.7258
698.4643
713.4128
744.3614
747.4719
751.7538
760.7939
772.2926
838.1169
846.0434
880.4787
897.9625
936.2196
949.1527
972.4162
976.0780
994.5032
1004.2648
1006.3265
1018.2422
1028.5372
1035.5686
1051.4923
1068.2828
1077.8148
1105.3658
1133.2117
1147.9696
1152.9445
1180.5373
1189.3531
1200.9160
1209.1456
1220.7366
1230.0019
1241.6935
1299.7944
1309.3487
1315.0707
1331.8610
1360.6245
1374.1533
1430.0162
1446.4748
1455.2060
1465.8562
1497.5035
1522.0072
1591.8131
1605.7959
1609.9859
1615.6147
1630.5203
1633.7190
3153.2707
3165.6130
3172.8348
3174.0709
3187.3454
3188.4463
3194.1005
3201.2971
3203.3514
3211.4901
3215.5306
3778.0672
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1760.44952025
Eh
Energy
Value
Units
HF
-1760.4495203
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1760.44952025
Eh
Energy
Value
Units
HF
-1760.4495203
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1760.51826955
Eh
Energy
Value
Units
HF
-1760.5182696
Eh
Report data
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