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: -1817.27241114 Eh

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Energies

Energy Value Units
SCF Done: -1817.27241114 Eh
Zero-point correction 0.306355 Eh
Thermal correction to Energy 0.326708 Eh
Thermal correction to Enthalpy 0.327653 Eh
Thermal correction to Gibbs Free Energy 0.254135 Eh
Sum of electronic and zero-point Energies -1816.966056 Eh
Sum of electronic and thermal Energies -1816.945703 Eh
Sum of electronic and thermal Enthalpies -1816.944759 Eh
Sum of electronic and thermal Free Energies -1817.018276 Eh

IR spectrum

Selected frequency:

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Energies

Energy Value Units
SCF Done: -1817.27241114 Eh

Energy Value Units
HF -1817.2724111 Eh

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Energies

Energy Value Units
SCF Done: -1817.27241114 Eh

Energy Value Units
HF -1817.2724111 Eh

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1817.34329984 Eh

Energy Value Units
HF -1817.3432998 Eh

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