GENERAL INFO

Title: /GeomOpt_PBEPBE M57
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/199955
Program: Gaussian 16 ES64L-G16RevB.01
Author: Occhipinti, Giovanni: Foscato, Marco: Jensen, Vidar R.
Formula: C21H33Cl2NRu
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: -1881.67035657 Eh

Energy Value Units
HF -1881.6703566 Eh

JOB |

Energies

Energy Value Units
SCF Done: -1888.40381293 Eh

Energy Value Units
HF -1888.4038129 Eh

JOB |

Energies

Energy Value Units
SCF Done: -1888.40381293 Eh

Energy Value Units
HF -1888.4038129 Eh

JOB |

Energies

Energy Value Units
SCF Done: -1888.44561449 Eh

JOB |

Energies

Energy Value Units
SCF Done: -1888.44960155 Eh

JOB |

Energies

Energy Value Units
SCF Done: -1888.44960155 Eh
Zero-point correction 0.472342 Eh
Thermal correction to Energy 0.502215 Eh
Thermal correction to Enthalpy 0.503159 Eh
Thermal correction to Gibbs Free Energy 0.414271 Eh
Sum of electronic and zero-point Energies -1887.977259 Eh
Sum of electronic and thermal Energies -1887.947387 Eh
Sum of electronic and thermal Enthalpies -1887.946443 Eh
Sum of electronic and thermal Free Energies -1888.035331 Eh

IR spectrum

Selected frequency:

Report data Creative Commons License
This HTML file Creative Commons License