GENERAL INFO
Title:
penconazole_CONF52_octanol
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/202672
Program:
Gaussian 16 EM64L-G16RevC.01
Author:
Pla Terrada, Paula
Formula:
C13H15Cl2N3
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:
-1589.34823933
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1589.34823933
Eh
Zero-point correction
0.263099
Eh
Thermal correction to Energy
0.280250
Eh
Thermal correction to Enthalpy
0.281194
Eh
Thermal correction to Gibbs Free Energy
0.214988
Eh
Sum of electronic and zero-point Energies
-1589.085140
Eh
Sum of electronic and thermal Energies
-1589.067990
Eh
Sum of electronic and thermal Enthalpies
-1589.067045
Eh
Sum of electronic and thermal Free Energies
-1589.133252
Eh
IR spectrum
Selected frequency:
.... select ....
Base
22.9119
31.3783
40.7336
47.9414
63.0672
85.6482
114.3506
143.1132
169.9715
178.4083
191.9517
232.4124
242.0449
260.0337
291.2453
346.8552
373.5069
391.8998
400.9224
445.1164
458.3505
490.2832
562.8748
608.8436
656.3017
666.6441
691.4918
697.0829
739.6578
759.9676
781.5308
808.9032
836.0002
867.6669
874.0821
885.6181
897.7162
913.3009
918.4530
945.5429
975.1070
1003.3554
1033.6220
1037.8643
1054.0542
1079.5576
1114.7568
1121.3809
1140.4138
1149.7403
1172.7471
1203.7009
1222.0530
1225.2156
1269.4346
1280.2839
1289.2751
1301.4214
1314.0014
1334.7985
1343.2334
1358.4935
1370.1131
1395.0075
1407.4235
1409.0376
1409.6147
1426.4633
1467.3082
1479.1496
1486.7347
1487.5883
1497.4416
1502.3164
1513.3279
1532.8409
1594.1054
1621.9891
3011.0748
3020.1036
3028.7677
3044.6658
3057.5780
3063.6829
3076.6876
3078.0878
3083.3492
3143.6335
3197.5485
3210.1648
3211.2893
3246.8418
3255.0454
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1589.34823933
Eh
Energy
Value
Units
HF
-1589.3482393
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1589.34823933
Eh
Energy
Value
Units
HF
-1589.3482393
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1589.40323174
Eh
Energy
Value
Units
HF
-1589.4032317
Eh
Report data
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