GENERAL INFO
Title:
triflumizole_E_CONF101_water
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/213737
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
Polarizable Continuum Model (PCM)
Model:
PCM
Atomic radii
SMD-Coulomb.
Solvent
Water
Eps= 78.355300
Eps(inf)= 1.777849
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1580.20915944
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1580.20915944
Eh
Zero-point correction
0.285643
Eh
Thermal correction to Energy
0.307041
Eh
Thermal correction to Enthalpy
0.307985
Eh
Thermal correction to Gibbs Free Energy
0.232505
Eh
Sum of electronic and zero-point Energies
-1579.923517
Eh
Sum of electronic and thermal Energies
-1579.902118
Eh
Sum of electronic and thermal Enthalpies
-1579.901174
Eh
Sum of electronic and thermal Free Energies
-1579.976655
Eh
IR spectrum
Selected frequency:
.... select ....
Base
20.0455
30.1302
41.8975
47.6574
49.5906
62.9787
78.0080
94.2547
106.9761
125.8111
142.4222
154.2265
173.2783
190.9192
211.2750
263.0383
268.1601
287.4629
304.7010
317.8085
347.3767
354.1876
364.2811
379.0609
434.4503
474.3596
482.9542
504.2506
524.5578
541.3354
591.1831
612.8444
616.7125
653.3304
660.7863
664.2861
688.2593
707.7303
754.1283
766.3513
770.4560
786.4017
846.9815
855.7986
862.3803
877.8117
885.1490
909.7425
910.9091
918.3827
944.7851
984.3619
988.7525
1029.8194
1045.2542
1054.0351
1065.8666
1075.6653
1086.1762
1115.8424
1121.3777
1124.7097
1142.2045
1149.4601
1166.1223
1179.1379
1238.2097
1265.9767
1272.0985
1280.4173
1289.3116
1305.3828
1311.9074
1321.1289
1325.5344
1330.7762
1369.6839
1398.1020
1404.1705
1413.0602
1436.4853
1437.2173
1460.7792
1470.8966
1481.0470
1489.3608
1501.7395
1510.0898
1512.0831
1557.8842
1599.4191
1631.4936
1843.8466
3004.1957
3021.6556
3023.8678
3046.5694
3050.3722
3059.0249
3082.8294
3099.2615
3100.0559
3193.4742
3209.3447
3222.7172
3254.6120
3274.9125
3290.9441
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1580.20915944
Eh
Energy
Value
Units
HF
-1580.2091594
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1580.20915944
Eh
Energy
Value
Units
HF
-1580.2091594
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1580.28945432
Eh
Energy
Value
Units
HF
-1580.2894543
Eh
Report data
This HTML file