GENERAL INFO
Title:
tetraconazole_CONF82_gas
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/201554
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:
-2061.65354186
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2061.65354186
Eh
Zero-point correction
0.236685
Eh
Thermal correction to Energy
0.257733
Eh
Thermal correction to Enthalpy
0.258677
Eh
Thermal correction to Gibbs Free Energy
0.180428
Eh
Sum of electronic and zero-point Energies
-2061.416857
Eh
Sum of electronic and thermal Energies
-2061.395809
Eh
Sum of electronic and thermal Enthalpies
-2061.394865
Eh
Sum of electronic and thermal Free Energies
-2061.473113
Eh
IR spectrum
Selected frequency:
.... select ....
Base
9.1848
14.8196
22.7827
28.2106
37.7131
49.8431
66.7204
81.9984
97.0736
128.3952
145.1905
161.3762
169.8500
192.5964
212.4435
216.3797
251.0423
283.5709
339.2428
353.0604
378.4736
396.2009
408.1294
416.0941
419.4310
450.9288
500.7570
529.3909
572.0028
573.2041
583.9515
610.7097
660.3133
668.4128
691.9974
698.5038
718.9513
741.6258
783.5016
820.4742
839.6646
852.5225
869.3599
885.0162
901.8819
928.2926
961.2162
975.0671
980.6641
1009.2929
1033.1371
1050.8039
1054.7012
1076.4517
1100.1223
1105.8937
1118.7349
1124.9577
1153.3224
1163.0035
1170.1516
1197.1242
1220.4308
1230.2295
1275.1159
1293.4450
1301.9633
1307.4417
1319.5643
1332.5770
1347.7490
1360.3133
1378.0731
1392.8018
1401.7173
1416.6590
1420.0661
1434.0031
1469.4519
1494.1356
1506.3756
1515.0068
1538.9257
1593.5313
1626.7480
3053.2857
3069.4278
3088.4846
3103.9558
3114.8843
3129.1857
3197.3548
3211.4623
3215.8643
3246.1615
3250.1748
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2061.65354186
Eh
Energy
Value
Units
HF
-2061.6535419
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2061.65354186
Eh
Energy
Value
Units
HF
-2061.6535419
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2061.74011711
Eh
Energy
Value
Units
HF
-2061.7401171
Eh
Report data
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