GENERAL INFO
Title:
tetraconazole_CONF82_octanol
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/201395
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
Polarizable Continuum Model (PCM)
Model:
PCM
Atomic radii
SMD-Coulomb.
Solvent
n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2061.68344069
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2061.68344069
Eh
Zero-point correction
0.236341
Eh
Thermal correction to Energy
0.257383
Eh
Thermal correction to Enthalpy
0.258327
Eh
Thermal correction to Gibbs Free Energy
0.180737
Eh
Sum of electronic and zero-point Energies
-2061.447099
Eh
Sum of electronic and thermal Energies
-2061.426058
Eh
Sum of electronic and thermal Enthalpies
-2061.425114
Eh
Sum of electronic and thermal Free Energies
-2061.502704
Eh
IR spectrum
Selected frequency:
.... select ....
Base
12.5573
20.3187
22.5135
27.3861
34.7621
54.4036
69.2103
82.4348
96.3715
130.3588
152.3689
168.5118
169.3799
195.7060
209.2431
214.9103
245.2491
294.8168
342.7866
350.3907
382.6175
397.8077
404.6773
415.8193
420.6857
450.6030
501.2238
527.0297
567.5921
571.6390
580.3957
603.5050
661.5148
663.3893
691.2358
694.3337
709.1675
736.9843
770.6564
809.1601
830.8945
859.8624
880.8229
881.7792
905.6618
928.4929
944.5964
959.8674
977.6456
999.4558
1005.2619
1029.8783
1042.1118
1054.5268
1062.5524
1071.7411
1115.5345
1119.0152
1142.1137
1145.6072
1168.7612
1202.6654
1219.6467
1231.1722
1273.8379
1283.4756
1294.9654
1303.2854
1320.0317
1328.1807
1336.4897
1367.6802
1374.6196
1392.1221
1408.6474
1416.9802
1425.6337
1431.2077
1483.4614
1496.2195
1499.5737
1506.0976
1532.9220
1595.0580
1624.5051
3073.8314
3082.8660
3095.4501
3136.4296
3137.1168
3145.4803
3201.3148
3211.5712
3216.5939
3248.9515
3263.8764
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2061.68344069
Eh
Energy
Value
Units
HF
-2061.6834407
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2061.68344069
Eh
Energy
Value
Units
HF
-2061.6834407
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2061.76813961
Eh
Energy
Value
Units
HF
-2061.7681396
Eh
Report data
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