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: -2531.34133961 Eh

Energy Value Units
HF -2531.3413396 Eh

JOB |

Energies

Energy Value Units
SCF Done: -2541.47888201 Eh

Energy Value Units
HF -2541.478882 Eh

JOB |

Energies

Energy Value Units
SCF Done: -2541.47888201 Eh

Energy Value Units
HF -2541.478882 Eh

JOB |

Energies

Energy Value Units
SCF Done: -2541.49990648 Eh

JOB |

Energies

Energy Value Units
SCF Done: -2541.49983409 Eh

JOB |

Energies

Energy Value Units
SCF Done: -2541.49983409 Eh
Zero-point correction 0.683047 Eh
Thermal correction to Energy 0.725044 Eh
Thermal correction to Enthalpy 0.725988 Eh
Thermal correction to Gibbs Free Energy 0.611065 Eh
Sum of electronic and zero-point Energies -2540.816788 Eh
Sum of electronic and thermal Energies -2540.774790 Eh
Sum of electronic and thermal Enthalpies -2540.773846 Eh
Sum of electronic and thermal Free Energies -2540.888769 Eh

IR spectrum

Selected frequency :

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