GENERAL INFO
Title:
bromuconazole_cis_CONF8_octanol
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/205203
Program:
Gaussian 16 EM64L-G16RevC.01
Author:
Pla Terrada, Paula
Formula:
C13H12BrCl2N3O
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:
-4236.92361819
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-4236.92361819
Eh
Zero-point correction
0.236881
Eh
Thermal correction to Energy
0.254336
Eh
Thermal correction to Enthalpy
0.255280
Eh
Thermal correction to Gibbs Free Energy
0.189322
Eh
Sum of electronic and zero-point Energies
-4236.686737
Eh
Sum of electronic and thermal Energies
-4236.669283
Eh
Sum of electronic and thermal Enthalpies
-4236.668338
Eh
Sum of electronic and thermal Free Energies
-4236.734296
Eh
IR spectrum
Selected frequency:
.... select ....
Base
35.5291
45.0712
63.5756
69.4377
77.9579
91.3086
113.1285
135.4227
159.2127
174.1396
191.1476
208.2063
270.8572
292.4273
310.1052
332.1303
357.5779
389.5454
397.8138
401.9278
461.1184
484.9704
521.2911
526.9667
574.9457
621.8646
661.6770
672.8473
688.6079
709.7681
731.2947
745.7233
789.9146
800.2558
841.1115
846.5727
878.7836
883.7093
885.3707
903.6858
936.9313
948.3804
970.5907
986.1269
1011.9040
1022.8507
1040.5984
1066.6483
1074.4983
1085.6207
1119.1510
1135.9928
1144.3826
1168.1155
1200.7755
1220.0223
1228.7800
1230.5983
1246.7729
1271.9653
1283.4678
1289.1060
1293.7549
1304.4573
1340.5352
1346.3520
1384.9206
1396.1945
1406.8215
1409.1738
1463.7305
1475.2164
1483.5078
1491.1603
1500.8995
1535.1179
1589.5798
1619.0878
2994.9846
3089.1504
3095.0142
3134.0210
3143.7454
3149.3899
3164.6868
3198.7971
3211.8113
3213.9400
3247.8460
3264.6365
JOB
|
Energies
Energy
Value
Units
SCF Done:
-4236.92361819
Eh
Energy
Value
Units
HF
-4236.9236182
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-4236.92361819
Eh
Energy
Value
Units
HF
-4236.9236182
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-4236.98654631
Eh
Energy
Value
Units
HF
-4236.9865463
Eh
Report data
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