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: -1513.75024832 Eh

JOB |

Energies

Energy Value Units
SCF Done: -1513.75024832 Eh
Zero-point correction 0.406809 Eh
Thermal correction to Energy 0.430285 Eh
Thermal correction to Enthalpy 0.431229 Eh
Thermal correction to Gibbs Free Energy 0.352017 Eh
Sum of electronic and zero-point Energies -1513.343439 Eh
Sum of electronic and thermal Energies -1513.319963 Eh
Sum of electronic and thermal Enthalpies -1513.319019 Eh
Sum of electronic and thermal Free Energies -1513.398232 Eh

IR spectrum

Selected frequency:

JOB |

Energies

Energy Value Units
SCF Done: -1513.75024832 Eh

Energy Value Units
HF -1513.7502483 Eh

JOB |

Energies

Energy Value Units
SCF Done: -1513.75024832 Eh

Energy Value Units
HF -1513.7502483 Eh

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1513.82663838 Eh

Energy Value Units
HF -1513.8266384 Eh

Report data Creative Commons License
This HTML file Creative Commons License