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: -4236.92361819 Eh

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Energies

Energy Value Units
SCF Done: -4236.92361819 Eh
Zero-point correction 0.236881 Eh
Thermal correction to Energy 0.254336 Eh
Thermal correction to Enthalpy 0.255280 Eh
Thermal correction to Gibbs Free Energy 0.189322 Eh
Sum of electronic and zero-point Energies -4236.686737 Eh
Sum of electronic and thermal Energies -4236.669283 Eh
Sum of electronic and thermal Enthalpies -4236.668338 Eh
Sum of electronic and thermal Free Energies -4236.734296 Eh

IR spectrum

Selected frequency:

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Energies

Energy Value Units
SCF Done: -4236.92361819 Eh

Energy Value Units
HF -4236.9236182 Eh

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Energies

Energy Value Units
SCF Done: -4236.92361819 Eh

Energy Value Units
HF -4236.9236182 Eh

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -4236.98654631 Eh

Energy Value Units
HF -4236.9865463 Eh

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