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: -1646.05865106 Eh

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Energies

Energy Value Units
SCF Done: -1646.05865106 Eh
Zero-point correction 0.232218 Eh
Thermal correction to Energy 0.249663 Eh
Thermal correction to Enthalpy 0.250607 Eh
Thermal correction to Gibbs Free Energy 0.183456 Eh
Sum of electronic and zero-point Energies -1645.826433 Eh
Sum of electronic and thermal Energies -1645.808988 Eh
Sum of electronic and thermal Enthalpies -1645.808044 Eh
Sum of electronic and thermal Free Energies -1645.875195 Eh

IR spectrum

Selected frequency:

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Energies

Energy Value Units
SCF Done: -1646.05865106 Eh

Energy Value Units
HF -1646.0586511 Eh

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Energies

Energy Value Units
SCF Done: -1646.05865106 Eh

Energy Value Units
HF -1646.0586511 Eh

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1646.11846510 Eh

Energy Value Units
HF -1646.1184651 Eh

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