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: -2044.96646902 Eh

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Energies

Energy Value Units
SCF Done: -2044.96646902 Eh
Zero-point correction 0.333817 Eh
Thermal correction to Energy 0.357356 Eh
Thermal correction to Enthalpy 0.358300 Eh
Thermal correction to Gibbs Free Energy 0.275523 Eh
Sum of electronic and zero-point Energies -2044.632652 Eh
Sum of electronic and thermal Energies -2044.609113 Eh
Sum of electronic and thermal Enthalpies -2044.608169 Eh
Sum of electronic and thermal Free Energies -2044.690946 Eh

IR spectrum

Selected frequency:

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Energies

Energy Value Units
SCF Done: -2044.96646902 Eh

Energy Value Units
HF -2044.966469 Eh

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Energies

Energy Value Units
SCF Done: -2044.96646902 Eh

Energy Value Units
HF -2044.966469 Eh

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2045.05469314 Eh

Energy Value Units
HF -2045.0546931 Eh

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