GENERAL INFO
Title:
triflumizole_E_CONF71_gas
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/213894
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:
-1580.18970976
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1580.18970976
Eh
Zero-point correction
0.284796
Eh
Thermal correction to Energy
0.306599
Eh
Thermal correction to Enthalpy
0.307544
Eh
Thermal correction to Gibbs Free Energy
0.230703
Eh
Sum of electronic and zero-point Energies
-1579.904914
Eh
Sum of electronic and thermal Energies
-1579.883110
Eh
Sum of electronic and thermal Enthalpies
-1579.882166
Eh
Sum of electronic and thermal Free Energies
-1579.959006
Eh
IR spectrum
Selected frequency:
.... select ....
Base
22.6153
26.6702
30.2800
42.4962
49.7639
51.1197
79.7792
81.9210
120.5312
128.0905
137.7485
147.5821
157.7708
173.9604
198.1429
229.2758
246.4803
263.8721
274.1219
290.4849
347.2273
350.2792
360.7467
383.4357
431.5638
467.3622
480.1965
488.4378
503.8389
531.5888
544.7117
595.2450
615.0783
616.9619
661.1669
662.5238
690.5491
711.0463
740.3611
770.5371
779.6777
804.9027
849.9484
852.7153
861.5931
882.2228
908.7133
909.6859
916.5663
920.3696
967.7709
974.5377
996.2530
1028.6710
1048.1886
1056.3237
1066.1122
1078.5414
1115.5120
1121.6336
1129.9328
1138.7009
1151.8750
1171.5352
1175.3680
1183.6347
1232.7665
1257.8302
1266.5044
1274.7927
1297.1097
1302.2583
1311.1288
1323.2640
1328.0220
1331.4381
1346.0803
1389.3198
1419.5128
1424.5644
1440.0108
1445.3206
1492.3240
1498.1904
1502.0340
1503.1353
1509.1506
1512.2379
1524.5226
1561.3492
1594.1136
1639.8812
1761.7098
2969.2906
2988.0399
3011.2311
3020.1269
3023.0129
3040.5589
3068.3840
3094.2136
3096.2721
3188.6251
3203.6587
3218.3023
3242.5903
3273.4614
3288.0608
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1580.18970976
Eh
Energy
Value
Units
HF
-1580.1897098
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1580.18970976
Eh
Energy
Value
Units
HF
-1580.1897098
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1580.27221921
Eh
Energy
Value
Units
HF
-1580.2722192
Eh
Report data
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