ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group

Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1091.00945141 Eh

JOB |

Energies

Energy Value Units
SCF Done: -1091.00945141 Eh
Zero-point correction 0.398867 Eh
Thermal correction to Energy 0.421389 Eh
Thermal correction to Enthalpy 0.422333 Eh
Thermal correction to Gibbs Free Energy 0.344472 Eh
Sum of electronic and zero-point Energies -1090.610584 Eh
Sum of electronic and thermal Energies -1090.588063 Eh
Sum of electronic and thermal Enthalpies -1090.587118 Eh
Sum of electronic and thermal Free Energies -1090.664980 Eh

IR spectrum

Selected frequency :

JOB |

Energies

Energy Value Units
SCF Done: -1091.00945141 Eh

Energy Value Units
HF -1091.0094514 Eh

JOB |

Energies

Energy Value Units
SCF Done: -1091.00945141 Eh

Energy Value Units
HF -1091.0094514 Eh

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1091.08438732 Eh

Energy Value Units
HF -1091.0843873 Eh

Report data Creative Commons License
This HTML file Creative Commons License