GENERAL INFO
Title:
tetraconazole_CONF347_gas
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/201605
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:
-2061.65419887
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2061.65419887
Eh
Zero-point correction
0.236870
Eh
Thermal correction to Energy
0.257764
Eh
Thermal correction to Enthalpy
0.258708
Eh
Thermal correction to Gibbs Free Energy
0.182171
Eh
Sum of electronic and zero-point Energies
-2061.417329
Eh
Sum of electronic and thermal Energies
-2061.396435
Eh
Sum of electronic and thermal Enthalpies
-2061.395491
Eh
Sum of electronic and thermal Free Energies
-2061.472028
Eh
IR spectrum
Selected frequency:
.... select ....
Base
19.0351
21.1521
25.8828
32.0733
36.2203
57.0468
66.3515
83.4227
106.5403
129.3332
149.9211
170.1530
177.6707
194.2314
208.1316
241.5563
257.6772
297.6608
326.9646
357.7945
370.7525
388.9556
399.4118
407.0323
436.3766
460.4788
512.8656
538.7338
555.9609
572.8801
587.0272
609.3790
639.2206
660.1673
688.3919
695.2118
723.0518
765.8768
779.6448
822.4815
831.0142
843.7576
858.4403
880.9555
903.8268
922.4265
968.5974
973.2243
983.0125
995.4375
1022.1737
1040.4244
1062.1747
1062.8751
1105.4902
1108.1401
1122.2724
1126.0690
1163.7586
1177.0948
1187.6539
1213.1008
1228.6848
1249.3722
1261.8421
1279.0952
1289.2610
1299.7104
1308.3817
1320.8584
1349.9678
1361.6852
1374.0042
1393.4365
1406.1581
1412.7237
1422.5671
1447.3938
1467.2216
1491.8407
1506.7352
1530.4794
1538.7112
1595.8804
1629.1223
3056.9969
3065.5530
3070.7805
3100.9673
3124.2842
3141.8395
3200.2099
3213.7399
3215.0720
3245.2101
3249.2802
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2061.65419887
Eh
Energy
Value
Units
HF
-2061.6541989
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2061.65419887
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:
-2061.74082479
Eh
Energy
Value
Units
HF
-2061.7408248
Eh
Report data
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