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: -1647.28120687 Eh

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Energies

Energy Value Units
SCF Done: -1647.28120687 Eh
Zero-point correction 0.255081 Eh
Thermal correction to Energy 0.272940 Eh
Thermal correction to Enthalpy 0.273884 Eh
Thermal correction to Gibbs Free Energy 0.206011 Eh
Sum of electronic and zero-point Energies -1647.026126 Eh
Sum of electronic and thermal Energies -1647.008267 Eh
Sum of electronic and thermal Enthalpies -1647.007323 Eh
Sum of electronic and thermal Free Energies -1647.075195 Eh

IR spectrum

Selected frequency:

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Energies

Energy Value Units
SCF Done: -1647.28120687 Eh

Energy Value Units
HF -1647.2812069 Eh

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Energies

Energy Value Units
SCF Done: -1647.28120687 Eh

Energy Value Units
HF -1647.2812069 Eh

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1647.34284304 Eh

Energy Value Units
HF -1647.342843 Eh

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