GENERAL INFO
Title:
tetraconazole_CONF489_gas
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/201584
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:
-2061.65386178
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2061.65386178
Eh
Zero-point correction
0.236880
Eh
Thermal correction to Energy
0.257856
Eh
Thermal correction to Enthalpy
0.258800
Eh
Thermal correction to Gibbs Free Energy
0.181589
Eh
Sum of electronic and zero-point Energies
-2061.416981
Eh
Sum of electronic and thermal Energies
-2061.396006
Eh
Sum of electronic and thermal Enthalpies
-2061.395062
Eh
Sum of electronic and thermal Free Energies
-2061.472273
Eh
IR spectrum
Selected frequency:
.... select ....
Base
14.1263
20.1261
25.2792
28.8583
43.2947
50.3918
66.5235
89.8059
104.0645
126.3241
146.9577
168.9465
176.8294
178.6746
217.2813
234.9970
246.2348
273.8908
323.5910
346.8681
376.8911
386.9878
401.2955
416.4858
443.2356
464.5375
495.4513
527.8975
558.4687
577.9151
587.2093
595.6143
658.1674
664.3003
689.9093
703.4898
732.0839
771.3927
787.3061
824.8197
838.8219
855.1373
857.1842
885.4188
896.6834
902.7960
966.4917
972.3872
978.1035
990.9961
1030.4034
1058.6813
1070.9922
1074.3282
1105.8971
1108.3811
1121.5963
1125.4610
1164.4047
1175.7206
1196.0864
1208.6842
1228.3554
1240.1325
1272.8363
1277.9659
1289.2073
1306.8743
1310.3853
1327.0495
1360.2386
1363.6378
1368.4793
1381.5576
1399.1379
1414.0779
1420.6251
1451.9119
1467.0556
1491.9777
1507.7499
1517.0233
1538.0261
1593.4533
1627.7048
3067.0261
3069.8858
3081.6337
3099.6920
3131.1673
3134.9041
3190.3977
3209.7141
3214.6616
3244.3748
3248.3796
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2061.65386178
Eh
Energy
Value
Units
HF
-2061.6538618
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2061.65386178
Eh
Energy
Value
Units
HF
-2061.6538618
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2061.74050502
Eh
Energy
Value
Units
HF
-2061.740505
Eh
Report data
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