GENERAL INFO
Title:
tetraconazole_CONF63_gas
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/201568
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:
-2061.65305831
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2061.65305831
Eh
Zero-point correction
0.236879
Eh
Thermal correction to Energy
0.257769
Eh
Thermal correction to Enthalpy
0.258714
Eh
Thermal correction to Gibbs Free Energy
0.182427
Eh
Sum of electronic and zero-point Energies
-2061.416179
Eh
Sum of electronic and thermal Energies
-2061.395289
Eh
Sum of electronic and thermal Enthalpies
-2061.394345
Eh
Sum of electronic and thermal Free Energies
-2061.470632
Eh
IR spectrum
Selected frequency:
.... select ....
Base
14.3408
22.9102
31.4178
35.6023
50.2376
55.0906
77.1527
93.4545
93.9258
120.6090
153.2251
166.6023
170.5970
183.2152
215.1947
217.0282
258.5420
315.2020
318.5714
352.6544
371.4878
392.8643
402.4162
416.1327
441.7824
466.4240
491.1151
532.6887
558.6242
573.3216
587.2770
598.3808
659.0435
665.9883
693.3515
705.0796
724.2139
732.6483
778.8196
820.3798
835.2362
858.2954
870.2364
885.3709
899.6057
900.9825
962.3560
972.3971
980.0558
1016.6782
1027.5257
1045.4464
1059.2034
1073.7322
1097.6867
1107.7133
1115.6249
1124.8130
1154.2175
1163.2509
1177.9449
1201.4764
1228.6109
1239.5497
1266.3646
1288.8704
1304.8074
1308.7037
1324.3468
1340.9404
1346.8396
1362.5196
1370.8413
1385.7752
1402.7676
1415.6786
1418.7448
1448.4444
1459.4480
1492.0440
1508.7602
1526.1688
1538.5658
1596.4966
1629.2681
3062.0287
3067.3081
3086.7318
3100.7116
3120.7389
3142.1293
3186.7795
3208.3209
3215.6586
3245.8512
3249.8023
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2061.65305831
Eh
Energy
Value
Units
HF
-2061.6530583
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2061.65305831
Eh
Energy
Value
Units
HF
-2061.6530583
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2061.73974527
Eh
Energy
Value
Units
HF
-2061.7397453
Eh
Report data
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