GENERAL INFO

Title: /GeomOpt_PBEPBE M9
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/200003
Program: Gaussian 16 ES64L-G16RevB.01
Author: Occhipinti, Giovanni: Foscato, Marco: Jensen, Vidar R.
Formula: C22H28Cl2N2Ru
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: -1971.18807720 Eh

Energy Value Units
HF -1971.1880772 Eh

JOB |

Energies

Energy Value Units
SCF Done: -1978.24386648 Eh

Energy Value Units
HF -1978.2438665 Eh

JOB |

Energies

Energy Value Units
SCF Done: -1978.24386648 Eh

Energy Value Units
HF -1978.2438665 Eh

JOB |

Energies

Energy Value Units
SCF Done: -1978.27117366 Eh

JOB |

Energies

Energy Value Units
SCF Done: -1978.27117366 Eh
Zero-point correction 0.429730 Eh
Thermal correction to Energy 0.461627 Eh
Thermal correction to Enthalpy 0.462571 Eh
Thermal correction to Gibbs Free Energy 0.364723 Eh
Sum of electronic and zero-point Energies -1977.841444 Eh
Sum of electronic and thermal Energies -1977.809547 Eh
Sum of electronic and thermal Enthalpies -1977.808602 Eh
Sum of electronic and thermal Free Energies -1977.906451 Eh

IR spectrum

Selected frequency:

Report data Creative Commons License
This HTML file Creative Commons License