GENERAL INFO

Title: /GeomOpt_PBEPBE M82
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/199930
Program: Gaussian 16 ES64L-G16RevB.01
Author: Occhipinti, Giovanni: Foscato, Marco: Jensen, Vidar R.
Formula: C33H41Cl2NRu
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: -2340.78395328 Eh

Energy Value Units
HF -2340.7839533 Eh

JOB |

Energies

Energy Value Units
SCF Done: -2349.92835401 Eh

Energy Value Units
HF -2349.928354 Eh

JOB |

Energies

Energy Value Units
SCF Done: -2349.92835401 Eh

Energy Value Units
HF -2349.928354 Eh

JOB |

Energies

Energy Value Units
SCF Done: -2349.98947236 Eh

JOB |

Energies

Energy Value Units
SCF Done: -2349.98900672 Eh

JOB |

Energies

Energy Value Units
SCF Done: -2349.98900672 Eh
Zero-point correction 0.627703 Eh
Thermal correction to Energy 0.667202 Eh
Thermal correction to Enthalpy 0.668146 Eh
Thermal correction to Gibbs Free Energy 0.558139 Eh
Sum of electronic and zero-point Energies -2349.361304 Eh
Sum of electronic and thermal Energies -2349.321805 Eh
Sum of electronic and thermal Enthalpies -2349.320860 Eh
Sum of electronic and thermal Free Energies -2349.430868 Eh

IR spectrum

Selected frequency:

Report data Creative Commons License
This HTML file Creative Commons License