GENERAL INFO

Title: imibenconazole_trans_CONF19_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/203709
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pla Terrada, Paula
Formula: C17H13Cl3N4S
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

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Energies

Energy Value Units
SCF Done: -2653.77617473 Eh

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Energies

Energy Value Units
SCF Done: -2653.77617473 Eh
Zero-point correction 0.271694 Eh
Thermal correction to Energy 0.294123 Eh
Thermal correction to Enthalpy 0.295067 Eh
Thermal correction to Gibbs Free Energy 0.215241 Eh
Sum of electronic and zero-point Energies -2653.504481 Eh
Sum of electronic and thermal Energies -2653.482051 Eh
Sum of electronic and thermal Enthalpies -2653.481107 Eh
Sum of electronic and thermal Free Energies -2653.560934 Eh

IR spectrum

Selected frequency:

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Energies

Energy Value Units
SCF Done: -2653.77617473 Eh

Energy Value Units
HF -2653.7761747 Eh

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Energies

Energy Value Units
SCF Done: -2653.77617473 Eh

Energy Value Units
HF -2653.7761747 Eh

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2653.86013715 Eh

Energy Value Units
HF -2653.8601371 Eh

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