GENERAL INFO

Title: tebuconazole_CONF69_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/201751
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pla Terrada, Paula
Formula: C16H22ClN3O
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: -1322.95755034 Eh

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Energies

Energy Value Units
SCF Done: -1322.95755034 Eh
Zero-point correction 0.362069 Eh
Thermal correction to Energy 0.382267 Eh
Thermal correction to Enthalpy 0.383211 Eh
Thermal correction to Gibbs Free Energy 0.312143 Eh
Sum of electronic and zero-point Energies -1322.595482 Eh
Sum of electronic and thermal Energies -1322.575283 Eh
Sum of electronic and thermal Enthalpies -1322.574339 Eh
Sum of electronic and thermal Free Energies -1322.645407 Eh

IR spectrum

Selected frequency:

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Energies

Energy Value Units
SCF Done: -1322.95755034 Eh

Energy Value Units
HF -1322.9575503 Eh

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Energies

Energy Value Units
SCF Done: -1322.95755034 Eh

Energy Value Units
HF -1322.9575503 Eh

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1323.01794731 Eh

Energy Value Units
HF -1323.0179473 Eh

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