GENERAL INFO

Title: /GeomOpt_PBEPBE M60
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/199952
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

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: -2072.30164558 Eh

Energy Value Units
HF -2072.3016456 Eh

JOB |

Energies

Energy Value Units
SCF Done: -2079.98660967 Eh

Energy Value Units
HF -2079.9866097 Eh

JOB |

Energies

Energy Value Units
SCF Done: -2079.98660967 Eh

Energy Value Units
HF -2079.9866097 Eh

JOB |

Energies

Energy Value Units
SCF Done: -2079.98903766 Eh

JOB |

Energies

Energy Value Units
SCF Done: -2079.98903766 Eh
Zero-point correction 0.529809 Eh
Thermal correction to Energy 0.562993 Eh
Thermal correction to Enthalpy 0.563937 Eh
Thermal correction to Gibbs Free Energy 0.468178 Eh
Sum of electronic and zero-point Energies -2079.459229 Eh
Sum of electronic and thermal Energies -2079.426045 Eh
Sum of electronic and thermal Enthalpies -2079.425101 Eh
Sum of electronic and thermal Free Energies -2079.520859 Eh

IR spectrum

Selected frequency:

Report data Creative Commons License
This HTML file Creative Commons License