GENERAL INFO
Title:
triflumizole_E_CONF101_gas
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/214009
Program:
Gaussian 16 EM64L-G16RevC.01
Author:
Pla Terrada, Paula
Formula:
C15H15ClF3N3O
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:
-1580.19207364
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1580.19207364
Eh
Zero-point correction
0.285376
Eh
Thermal correction to Energy
0.306941
Eh
Thermal correction to Enthalpy
0.307885
Eh
Thermal correction to Gibbs Free Energy
0.231190
Eh
Sum of electronic and zero-point Energies
-1579.906698
Eh
Sum of electronic and thermal Energies
-1579.885132
Eh
Sum of electronic and thermal Enthalpies
-1579.884188
Eh
Sum of electronic and thermal Free Energies
-1579.960884
Eh
IR spectrum
Selected frequency:
.... select ....
Base
21.0856
27.3903
29.5118
42.3059
44.4770
47.0522
70.1615
79.0107
116.5836
125.0553
140.6245
150.7982
177.2512
183.0458
209.5738
260.4986
265.2887
283.6286
298.1169
314.8439
343.4138
353.7979
362.6904
376.3075
437.1504
475.6779
485.3397
503.9512
509.3865
541.3200
591.0704
614.2690
615.0878
655.1322
659.8033
665.0816
680.3119
709.4863
737.6720
765.8066
771.9924
787.3578
846.3154
848.9573
865.4616
883.5382
884.9757
909.6531
914.3122
917.8809
947.2833
971.8830
986.0175
1024.8310
1061.9612
1067.2412
1079.0995
1096.7408
1117.1627
1119.9368
1129.3275
1131.8050
1137.4042
1147.6631
1171.2779
1172.8817
1236.6998
1265.9491
1270.3386
1285.4321
1291.1203
1302.1352
1313.2054
1320.1359
1323.5393
1338.9116
1377.6316
1395.8910
1417.3208
1427.0734
1440.1487
1443.4327
1480.9997
1483.7763
1497.1015
1503.5628
1506.5619
1513.4596
1518.4807
1565.5821
1596.7235
1636.2351
1723.9386
2984.5567
3018.2086
3020.9254
3028.1296
3032.0153
3058.6986
3069.0036
3090.0514
3108.7996
3180.9211
3201.5721
3219.6543
3243.4935
3269.1377
3302.9377
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1580.19207364
Eh
Energy
Value
Units
HF
-1580.1920736
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1580.19207364
Eh
Energy
Value
Units
HF
-1580.1920736
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1580.27432876
Eh
Energy
Value
Units
HF
-1580.2743288
Eh
Report data
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