GENERAL INFO
Title:
tetraconazole_CONF129_gas
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/201659
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:
-2061.65419889
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2061.65419889
Eh
Zero-point correction
0.236870
Eh
Thermal correction to Energy
0.257763
Eh
Thermal correction to Enthalpy
0.258707
Eh
Thermal correction to Gibbs Free Energy
0.182180
Eh
Sum of electronic and zero-point Energies
-2061.417329
Eh
Sum of electronic and thermal Energies
-2061.396436
Eh
Sum of electronic and thermal Enthalpies
-2061.395492
Eh
Sum of electronic and thermal Free Energies
-2061.472019
Eh
IR spectrum
Selected frequency:
.... select ....
Base
19.0711
21.2090
25.9523
32.0793
36.2377
57.1071
66.3531
83.4141
106.5886
129.3488
149.9333
170.1543
177.6919
194.2483
208.1261
241.5614
257.6944
297.6583
326.9690
357.7911
370.7557
388.9646
399.4175
407.0346
436.3890
460.4802
512.8688
538.7317
555.9635
572.8794
587.0274
609.3845
639.2344
660.1720
688.3981
695.2161
723.0581
765.8730
779.6569
822.4924
830.9911
843.7625
858.4256
880.9801
903.8090
922.4491
968.6008
973.2203
983.0048
995.4387
1022.1868
1040.4255
1062.1166
1062.8742
1105.4852
1108.1324
1122.2926
1126.0902
1163.7369
1177.0982
1187.6715
1213.1097
1228.6749
1249.3792
1261.8233
1279.0765
1289.2690
1299.7001
1308.3566
1320.8513
1349.9562
1361.6798
1373.9465
1393.4182
1406.1600
1412.7136
1422.5443
1447.4025
1467.2110
1491.8624
1506.7360
1530.5064
1538.6564
1595.8497
1629.1182
3056.9749
3065.5170
3070.7391
3100.9630
3124.2538
3141.8307
3200.1920
3213.7127
3215.0286
3245.2296
3249.2957
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2061.65419889
Eh
Energy
Value
Units
HF
-2061.6541989
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2061.65419889
Eh
Energy
Value
Units
HF
-2061.6541989
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2061.74082443
Eh
Energy
Value
Units
HF
-2061.7408244
Eh
Report data
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