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: -1513.75024829 Eh

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Energies

Energy Value Units
SCF Done: -1513.75024829 Eh
Zero-point correction 0.406809 Eh
Thermal correction to Energy 0.430287 Eh
Thermal correction to Enthalpy 0.431231 Eh
Thermal correction to Gibbs Free Energy 0.352002 Eh
Sum of electronic and zero-point Energies -1513.343440 Eh
Sum of electronic and thermal Energies -1513.319962 Eh
Sum of electronic and thermal Enthalpies -1513.319018 Eh
Sum of electronic and thermal Free Energies -1513.398247 Eh

IR spectrum

Selected frequency:

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Energies

Energy Value Units
SCF Done: -1513.75024829 Eh

Energy Value Units
HF -1513.7502483 Eh

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Energies

Energy Value Units
SCF Done: -1513.75024829 Eh

Energy Value Units
HF -1513.7502483 Eh

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1513.82663898 Eh

Energy Value Units
HF -1513.826639 Eh

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