GENERAL INFO

Title: propiconazole_RR_CONF21_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/202373
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pla Terrada, Paula
Formula: C15H17Cl2N3O2
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

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Energies

Energy Value Units
SCF Done: -1817.26449574 Eh

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Energies

Energy Value Units
SCF Done: -1817.26449574 Eh
Zero-point correction 0.306684 Eh
Thermal correction to Energy 0.326921 Eh
Thermal correction to Enthalpy 0.327865 Eh
Thermal correction to Gibbs Free Energy 0.255560 Eh
Sum of electronic and zero-point Energies -1816.957811 Eh
Sum of electronic and thermal Energies -1816.937574 Eh
Sum of electronic and thermal Enthalpies -1816.936630 Eh
Sum of electronic and thermal Free Energies -1817.008936 Eh

IR spectrum

Selected frequency:

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Energies

Energy Value Units
SCF Done: -1817.26449574 Eh

Energy Value Units
HF -1817.2644957 Eh

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Energies

Energy Value Units
SCF Done: -1817.26449574 Eh

Energy Value Units
HF -1817.2644957 Eh

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1817.33498786 Eh

Energy Value Units
HF -1817.3349879 Eh

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