GENERAL INFO

Title: /GeomOpt_PBEPBE M17
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/199995
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: -2072.26055538 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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