GENERAL INFO
Title:
tetraconazole_CONF93_gas
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/201547
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:
-2061.65566686
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2061.65566686
Eh
Zero-point correction
0.237038
Eh
Thermal correction to Energy
0.257910
Eh
Thermal correction to Enthalpy
0.258854
Eh
Thermal correction to Gibbs Free Energy
0.183073
Eh
Sum of electronic and zero-point Energies
-2061.418629
Eh
Sum of electronic and thermal Energies
-2061.397757
Eh
Sum of electronic and thermal Enthalpies
-2061.396812
Eh
Sum of electronic and thermal Free Energies
-2061.472593
Eh
IR spectrum
Selected frequency:
.... select ....
Base
20.3153
27.1703
31.2164
38.6324
46.1015
60.5124
72.6964
83.3094
105.5208
134.0959
151.1179
159.5741
171.3997
176.7664
214.3074
218.6553
262.8468
301.7830
308.8724
353.5009
376.9871
392.1332
398.7070
415.3487
429.9185
460.7830
483.4046
526.6954
574.3068
575.8447
582.2701
641.1455
659.3438
669.3272
692.3254
701.1496
719.5619
728.5233
791.6375
827.6835
845.3472
851.7070
867.4061
885.0671
901.0099
904.2932
972.6145
982.2860
984.7062
1006.5685
1027.7231
1053.2179
1058.7234
1082.6672
1097.4129
1108.6358
1118.9071
1124.6649
1154.3373
1164.4009
1180.5955
1190.8310
1221.1063
1232.4823
1275.3916
1294.7891
1306.7909
1312.5037
1320.1334
1328.9227
1347.2916
1359.5377
1373.1114
1389.1791
1405.0186
1416.0891
1423.2529
1438.1643
1467.7998
1491.5111
1506.6142
1519.6179
1538.3968
1592.2968
1626.3189
3063.6797
3071.8084
3082.1205
3107.1395
3124.4098
3135.4444
3199.8410
3214.4242
3215.8755
3245.8780
3251.8865
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2061.65566686
Eh
Energy
Value
Units
HF
-2061.6556669
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2061.65566686
Eh
Energy
Value
Units
HF
-2061.6556669
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2061.74198830
Eh
Energy
Value
Units
HF
-2061.7419883
Eh
Report data
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