GENERAL INFO
Title:
tetraconazole_CONF203_gas
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/201641
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:
-2061.65322281
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2061.65322281
Eh
Zero-point correction
0.236982
Eh
Thermal correction to Energy
0.257853
Eh
Thermal correction to Enthalpy
0.258797
Eh
Thermal correction to Gibbs Free Energy
0.181562
Eh
Sum of electronic and zero-point Energies
-2061.416241
Eh
Sum of electronic and thermal Energies
-2061.395370
Eh
Sum of electronic and thermal Enthalpies
-2061.394426
Eh
Sum of electronic and thermal Free Energies
-2061.471661
Eh
IR spectrum
Selected frequency:
.... select ....
Base
8.2609
21.6488
25.2951
27.8328
40.0508
56.4749
70.8042
86.7406
105.5876
132.1906
149.2235
169.4777
172.7048
194.4341
218.2262
240.2210
251.1062
306.5212
328.2280
363.4242
385.4296
391.0733
400.6643
409.8137
435.4396
465.0912
513.3815
537.5809
557.0414
578.2074
585.6866
618.2457
641.4343
661.7204
688.4561
695.2473
721.8705
736.2966
779.9300
821.1690
823.9175
843.7505
858.6898
884.0660
903.5048
910.4463
968.7625
973.3760
981.4703
1000.8132
1021.3420
1039.6061
1053.2170
1064.2937
1098.1468
1108.3941
1120.8954
1125.0238
1164.3095
1175.8348
1186.8725
1201.7584
1228.8216
1245.0729
1276.3854
1281.5785
1295.8257
1306.8656
1310.6925
1329.0139
1352.8220
1362.5071
1374.5345
1393.9608
1407.5209
1414.6579
1422.8991
1439.4403
1466.4600
1490.9038
1505.8106
1525.8030
1538.4637
1595.2193
1628.1799
3065.2531
3081.3448
3089.7819
3101.0635
3120.9804
3155.8682
3195.5334
3210.6715
3214.6531
3244.9229
3248.8840
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2061.65322281
Eh
Energy
Value
Units
HF
-2061.6532228
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2061.65322281
Eh
Energy
Value
Units
HF
-2061.6532228
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2061.73974117
Eh
Energy
Value
Units
HF
-2061.7397412
Eh
Report data
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