GENERAL INFO
Title:
triflumizole_E_CONF129_gas
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/214006
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:
-1580.19135828
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1580.19135828
Eh
Zero-point correction
0.285211
Eh
Thermal correction to Energy
0.306924
Eh
Thermal correction to Enthalpy
0.307868
Eh
Thermal correction to Gibbs Free Energy
0.230493
Eh
Sum of electronic and zero-point Energies
-1579.906147
Eh
Sum of electronic and thermal Energies
-1579.884434
Eh
Sum of electronic and thermal Enthalpies
-1579.883490
Eh
Sum of electronic and thermal Free Energies
-1579.960865
Eh
IR spectrum
Selected frequency:
.... select ....
Base
14.4611
27.0306
38.6133
42.0383
44.9443
46.9999
63.9551
66.6966
112.1385
125.5388
141.1946
147.6990
170.6139
182.4948
207.1757
236.7254
261.7371
266.9988
284.0417
307.3405
343.6475
355.5648
365.5455
410.7258
421.6369
458.8405
475.5793
493.1920
503.6451
539.9959
591.2581
613.4966
614.8535
652.8621
659.7968
664.6500
678.3636
708.4738
741.2444
766.4603
779.7119
787.2854
846.6043
849.2291
865.9508
886.2254
908.5868
911.7628
913.6046
913.9670
955.2953
972.0200
986.8711
1026.6670
1049.7990
1062.1245
1078.8524
1096.4475
1117.2167
1121.7023
1132.1456
1137.3963
1145.0686
1156.0952
1171.2831
1182.8996
1235.8437
1265.6001
1270.5175
1277.4120
1299.1745
1301.8131
1312.4339
1322.4646
1330.1496
1336.3459
1346.2685
1396.0126
1420.1855
1426.9349
1440.2973
1448.9193
1481.2649
1497.1745
1502.8857
1503.8139
1507.0764
1513.1104
1520.9046
1565.7319
1596.5807
1636.4875
1724.0403
2980.0407
3018.4829
3021.9474
3022.8824
3031.8668
3063.2633
3069.0304
3088.9816
3095.4461
3181.1780
3201.5998
3219.5514
3243.3552
3269.8983
3303.0215
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1580.19135828
Eh
Energy
Value
Units
HF
-1580.1913583
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1580.19135828
Eh
Energy
Value
Units
HF
-1580.1913583
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1580.27367725
Eh
Energy
Value
Units
HF
-1580.2736772
Eh
Report data
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