GENERAL INFO

Title: /GeomOpt_PBEPBE M6
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/200006
Program: Gaussian 16 ES64L-G16RevB.01
Author: Occhipinti, Giovanni: Foscato, Marco: Jensen, Vidar R.
Formula: C28H38Cl2N2O3Ru
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

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: -2428.30403112 Eh

Energy Value Units
HF -2428.3040311 Eh

JOB |

Energies

Energy Value Units
SCF Done: -2437.48871317 Eh

Energy Value Units
HF -2437.4887132 Eh

JOB |

Energies

Energy Value Units
SCF Done: -2437.48871317 Eh

Energy Value Units
HF -2437.4887132 Eh

JOB |

Energies

Energy Value Units
SCF Done: -2438.02834249 Eh

JOB |

Energies

Energy Value Units
SCF Done: -2438.02834249 Eh
Zero-point correction 0.588545 Eh
Thermal correction to Energy 0.628829 Eh
Thermal correction to Enthalpy 0.629773 Eh
Thermal correction to Gibbs Free Energy 0.517868 Eh
Sum of electronic and zero-point Energies -2437.439798 Eh
Sum of electronic and thermal Energies -2437.399514 Eh
Sum of electronic and thermal Enthalpies -2437.398570 Eh
Sum of electronic and thermal Free Energies -2437.510475 Eh

IR spectrum

Selected frequency:

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