GENERAL INFO
Title:
penconazole_CONF14_octanol
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/202692
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:
-1589.35049073
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1589.35049073
Eh
Zero-point correction
0.262952
Eh
Thermal correction to Energy
0.280160
Eh
Thermal correction to Enthalpy
0.281104
Eh
Thermal correction to Gibbs Free Energy
0.214592
Eh
Sum of electronic and zero-point Energies
-1589.087538
Eh
Sum of electronic and thermal Energies
-1589.070330
Eh
Sum of electronic and thermal Enthalpies
-1589.069386
Eh
Sum of electronic and thermal Free Energies
-1589.135899
Eh
IR spectrum
Selected frequency:
.... select ....
Base
18.7760
26.5265
38.6070
60.5774
69.3205
75.4875
113.1416
130.2517
170.2762
180.1182
184.6554
208.0358
257.1792
260.6707
289.4309
336.3183
378.5843
395.8510
408.7219
432.2065
469.2818
505.7948
538.7477
584.7025
661.2669
663.4642
691.2671
708.4015
737.7771
749.3728
765.7600
817.9326
846.6587
868.6559
875.5229
888.5027
904.5494
915.1385
945.7955
974.1402
994.1893
998.0053
1028.5861
1042.8587
1055.5466
1080.6996
1115.2992
1121.4050
1135.3976
1143.1545
1168.7584
1199.8439
1220.0968
1226.8922
1260.3518
1277.4011
1292.7951
1302.1638
1322.7780
1327.6628
1333.8565
1362.3310
1378.4037
1385.9515
1399.2020
1403.4726
1409.0857
1419.3198
1472.6680
1477.3586
1483.7795
1487.0152
1490.8094
1498.6846
1505.2320
1530.4445
1593.8679
1622.2463
3009.5751
3013.0540
3017.3391
3037.7721
3056.5805
3075.2470
3078.4874
3081.1491
3094.7759
3138.3136
3180.5683
3205.4137
3212.3988
3246.8876
3260.1276
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1589.35049073
Eh
Energy
Value
Units
HF
-1589.3504907
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1589.35049073
Eh
Energy
Value
Units
HF
-1589.3504907
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1589.40556874
Eh
Energy
Value
Units
HF
-1589.4055687
Eh
Report data
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