GENERAL INFO
Title:
tetraconazole_CONF87_gas
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/201553
Program:
Gaussian 16 EM64L-G16RevC.01
Author:
Pla Terrada, Paula
Formula:
C13H11Cl2F4N3O
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:
-2061.65286359
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2061.65286359
Eh
Zero-point correction
0.236853
Eh
Thermal correction to Energy
0.257819
Eh
Thermal correction to Enthalpy
0.258764
Eh
Thermal correction to Gibbs Free Energy
0.181549
Eh
Sum of electronic and zero-point Energies
-2061.416011
Eh
Sum of electronic and thermal Energies
-2061.395044
Eh
Sum of electronic and thermal Enthalpies
-2061.394100
Eh
Sum of electronic and thermal Free Energies
-2061.471315
Eh
IR spectrum
Selected frequency:
.... select ....
Base
12.1166
15.3525
26.8934
32.2902
47.5296
58.9428
70.9746
88.9851
96.6362
122.5955
142.9176
167.1958
169.8451
185.9400
214.8987
216.0119
251.3785
311.6985
317.4774
353.1556
368.8404
393.8904
403.2753
414.2674
438.8412
468.9304
492.5254
534.0843
559.6089
573.7288
586.9249
601.6793
658.8261
665.0446
693.2540
709.0224
724.4029
731.9641
771.9220
818.4809
830.6477
861.2566
870.1140
883.7707
900.6548
905.3414
961.6388
972.2972
984.6734
1023.1083
1030.1506
1055.1536
1058.4630
1071.8624
1095.8917
1108.2419
1119.4968
1125.3826
1156.8884
1162.1545
1178.4324
1197.0116
1227.9376
1237.7784
1270.6776
1288.8174
1304.5681
1308.4285
1319.6467
1340.2555
1352.6919
1360.7355
1369.5332
1382.3387
1405.1446
1415.9632
1417.8306
1452.5051
1461.3327
1490.9175
1508.0763
1525.3534
1538.0838
1595.7786
1628.7232
3062.2964
3066.3328
3090.1975
3104.2765
3122.5412
3141.5951
3193.5150
3209.8368
3215.6940
3243.9765
3247.8962
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2061.65286359
Eh
Energy
Value
Units
HF
-2061.6528636
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2061.65286359
Eh
Energy
Value
Units
HF
-2061.6528636
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2061.73956362
Eh
Energy
Value
Units
HF
-2061.7395636
Eh
Report data
This HTML file