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: -1265.08943494 Eh

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Energies

Energy Value Units
SCF Done: -1265.08943494 Eh
Zero-point correction 0.300661 Eh
Thermal correction to Energy 0.317846 Eh
Thermal correction to Enthalpy 0.318790 Eh
Thermal correction to Gibbs Free Energy 0.254131 Eh
Sum of electronic and zero-point Energies -1264.788774 Eh
Sum of electronic and thermal Energies -1264.771589 Eh
Sum of electronic and thermal Enthalpies -1264.770645 Eh
Sum of electronic and thermal Free Energies -1264.835304 Eh

IR spectrum

Selected frequency:

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Energies

Energy Value Units
SCF Done: -1265.08943494 Eh

Energy Value Units
HF -1265.0894349 Eh

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Energies

Energy Value Units
SCF Done: -1265.08943494 Eh

Energy Value Units
HF -1265.0894349 Eh

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1265.14767114 Eh

Energy Value Units
HF -1265.1476711 Eh

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