ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -1803.67355062 Eh

Energy Value Units
HF -1803.6735506 Eh

JOB |

Energies

Energy Value Units
SCF Done: -1811.15115166 Eh

Energy Value Units
HF -1811.1511517 Eh

JOB |

Energies

Energy Value Units
SCF Done: -1811.15115166 Eh

Energy Value Units
HF -1811.1511517 Eh

JOB |

Energies

Energy Value Units
SCF Done: -1811.15646024 Eh

JOB |

Energies

Energy Value Units
SCF Done: -1811.15646024 Eh
Zero-point correction 0.443420 Eh
Thermal correction to Energy 0.469790 Eh
Thermal correction to Enthalpy 0.470734 Eh
Thermal correction to Gibbs Free Energy 0.389395 Eh
Sum of electronic and zero-point Energies -1810.713040 Eh
Sum of electronic and thermal Energies -1810.686670 Eh
Sum of electronic and thermal Enthalpies -1810.685726 Eh
Sum of electronic and thermal Free Energies -1810.767065 Eh

IR spectrum

Selected frequency :

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