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: -1994.18188492 Eh

Energy Value Units
HF -1994.1818849 Eh

JOB |

Energies

Energy Value Units
SCF Done: -2001.44222225 Eh

Energy Value Units
HF -2001.4422223 Eh

JOB |

Energies

Energy Value Units
SCF Done: -2001.44222225 Eh

Energy Value Units
HF -2001.4422223 Eh

JOB |

Energies

Energy Value Units
SCF Done: -2001.44260148 Eh

JOB |

Energies

Energy Value Units
SCF Done: -2001.44260148 Eh
Zero-point correction 0.473704 Eh
Thermal correction to Energy 0.503630 Eh
Thermal correction to Enthalpy 0.504575 Eh
Thermal correction to Gibbs Free Energy 0.415014 Eh
Sum of electronic and zero-point Energies -2000.968898 Eh
Sum of electronic and thermal Energies -2000.938971 Eh
Sum of electronic and thermal Enthalpies -2000.938027 Eh
Sum of electronic and thermal Free Energies -2001.027588 Eh

IR spectrum

Selected frequency :

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