ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Polarizable Continuum Model (PCM)

Model: PCM
Atomic radii UAHF
Solvent Chloroform
Eps= 4.711300
Eps(inf)= 2.090627

JOB |

Energies

Energy Value Units
SCF Done: -2072.26394728 Eh

Energy Value Units
HF -2072.2639473 Eh

JOB |

Energies

Energy Value Units
SCF Done: -2079.96973837 Eh

Energy Value Units
HF -2079.9697384 Eh

JOB |

Energies

Energy Value Units
SCF Done: -2079.96973837 Eh

Energy Value Units
HF -2079.9697384 Eh

JOB |

Energies

Energy Value Units
SCF Done: -2079.97045821 Eh

JOB |

Energies

Energy Value Units
SCF Done: -2079.97045821 Eh
Zero-point correction 0.529501 Eh
Thermal correction to Energy 0.562053 Eh
Thermal correction to Enthalpy 0.562997 Eh
Thermal correction to Gibbs Free Energy 0.468858 Eh
Sum of electronic and zero-point Energies -2079.440957 Eh
Sum of electronic and thermal Energies -2079.408406 Eh
Sum of electronic and thermal Enthalpies -2079.407461 Eh
Sum of electronic and thermal Free Energies -2079.501601 Eh

IR spectrum

Selected frequency :

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