ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group

Full point group C1 NOp 1

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Energies

Energy Value Units
SCF Done: -1817.24400832 Eh

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Energies

Energy Value Units
SCF Done: -1817.24400832 Eh
Zero-point correction 0.307006 Eh
Thermal correction to Energy 0.327284 Eh
Thermal correction to Enthalpy 0.328228 Eh
Thermal correction to Gibbs Free Energy 0.255184 Eh
Sum of electronic and zero-point Energies -1816.937002 Eh
Sum of electronic and thermal Energies -1816.916724 Eh
Sum of electronic and thermal Enthalpies -1816.915780 Eh
Sum of electronic and thermal Free Energies -1816.988824 Eh

IR spectrum

Selected frequency:

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Energies

Energy Value Units
SCF Done: -1817.24400832 Eh

Energy Value Units
HF -1817.2440083 Eh

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Energies

Energy Value Units
SCF Done: -1817.24400832 Eh

Energy Value Units
HF -1817.2440083 Eh

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1817.31635866 Eh

Energy Value Units
HF -1817.3163587 Eh

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