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: -1091.01083518 Eh

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Energies

Energy Value Units
SCF Done: -1091.01083518 Eh
Zero-point correction 0.399141 Eh
Thermal correction to Energy 0.421575 Eh
Thermal correction to Enthalpy 0.422519 Eh
Thermal correction to Gibbs Free Energy 0.346009 Eh
Sum of electronic and zero-point Energies -1090.611695 Eh
Sum of electronic and thermal Energies -1090.589260 Eh
Sum of electronic and thermal Enthalpies -1090.588316 Eh
Sum of electronic and thermal Free Energies -1090.664827 Eh

IR spectrum

Selected frequency :

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Energies

Energy Value Units
SCF Done: -1091.01083518 Eh

Energy Value Units
HF -1091.0108352 Eh

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Energies

Energy Value Units
SCF Done: -1091.01083518 Eh

Energy Value Units
HF -1091.0108352 Eh

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1091.08567550 Eh

Energy Value Units
HF -1091.0856755 Eh

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