GENERAL INFO

Title: /GeomOpt_PBEPBE M35
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/199977
Program: Gaussian 16 ES64L-G16RevB.01
Author: Occhipinti, Giovanni: Foscato, Marco: Jensen, Vidar R.
Formula: C26H35Cl2NRu
Calculation type: Geometry optimization Minimum
Method(s): RHF RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

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: -2072.12029280 Eh

Energy Value Units
HF -2072.1202928 Eh

JOB |

Energies

Energy Value Units
SCF Done: -2079.85975445 Eh

Energy Value Units
HF -2079.8597545 Eh

JOB |

Energies

Energy Value Units
SCF Done: -2079.85975445 Eh

Energy Value Units
HF -2079.8597545 Eh

JOB |

Energies

Energy Value Units
SCF Done: -2079.91771420 Eh

JOB |

Energies

Energy Value Units
SCF Done: -2079.91548762 Eh

JOB |

Energies

Energy Value Units
SCF Done: -2079.91548762 Eh
Zero-point correction 0.525069 Eh
Thermal correction to Energy 0.557670 Eh
Thermal correction to Enthalpy 0.558615 Eh
Thermal correction to Gibbs Free Energy 0.463064 Eh
Sum of electronic and zero-point Energies -2079.390419 Eh
Sum of electronic and thermal Energies -2079.357817 Eh
Sum of electronic and thermal Enthalpies -2079.356873 Eh
Sum of electronic and thermal Free Energies -2079.452424 Eh

IR spectrum

Selected frequency:

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