GENERAL INFO

Title: hexaconazole_CONF61_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/203962
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pla Terrada, Paula
Formula: C14H17Cl2N3O
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

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Energies

Energy Value Units
SCF Done: -1703.92431740 Eh

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Energies

Energy Value Units
SCF Done: -1703.92431740 Eh
Zero-point correction 0.295277 Eh
Thermal correction to Energy 0.314783 Eh
Thermal correction to Enthalpy 0.315728 Eh
Thermal correction to Gibbs Free Energy 0.245007 Eh
Sum of electronic and zero-point Energies -1703.629040 Eh
Sum of electronic and thermal Energies -1703.609534 Eh
Sum of electronic and thermal Enthalpies -1703.608590 Eh
Sum of electronic and thermal Free Energies -1703.679310 Eh

IR spectrum

Selected frequency:

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Energies

Energy Value Units
SCF Done: -1703.92431740 Eh

Energy Value Units
HF -1703.9243174 Eh

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Energies

Energy Value Units
SCF Done: -1703.92431740 Eh

Energy Value Units
HF -1703.9243174 Eh

Final Excitation Energies

no. Type Energy (eV) Wavelength (nm) Osc. s^2 Orbitals

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Energies

Energy Value Units
SCF Done: -1703.98576349 Eh

Energy Value Units
HF -1703.9857635 Eh

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