ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Frozen section

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: -2072.26055538 Eh

Energy Value Units
HF -2072.2605554 Eh

JOB |

Energies

Energy Value Units
SCF Done: -2079.94363527 Eh

Energy Value Units
HF -2079.9436353 Eh

JOB |

Energies

Energy Value Units
SCF Done: -2079.94363527 Eh

Energy Value Units
HF -2079.9436353 Eh

JOB |

Energies

Energy Value Units
SCF Done: -2079.94460075 Eh

JOB |

Energies

Energy Value Units
SCF Done: -2079.93805857 Eh

JOB |

Energies

Energy Value Units
SCF Done: -2079.93805857 Eh
Zero-point correction 0.526235 Eh
Thermal correction to Energy 0.559253 Eh
Thermal correction to Enthalpy 0.560197 Eh
Thermal correction to Gibbs Free Energy 0.464822 Eh
Sum of electronic and zero-point Energies -2079.411823 Eh
Sum of electronic and thermal Energies -2079.378806 Eh
Sum of electronic and thermal Enthalpies -2079.377862 Eh
Sum of electronic and thermal Free Energies -2079.473236 Eh

IR spectrum

Selected frequency :

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