GENERAL INFO

Title: /GeomOpt_PBEPBE M81
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/199931
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: -2340.84049552 Eh

Energy Value Units
HF -2340.8404955 Eh

JOB |

Energies

Energy Value Units
SCF Done: -2349.97474371 Eh

Energy Value Units
HF -2349.9747437 Eh

JOB |

Energies

Energy Value Units
SCF Done: -2349.97474371 Eh

Energy Value Units
HF -2349.9747437 Eh

JOB |

Energies

Energy Value Units
SCF Done: -2349.99004840 Eh

JOB |

Energies

Energy Value Units
SCF Done: -2349.99004814 Eh

JOB |

Energies

Energy Value Units
SCF Done: -2349.99004814 Eh
Zero-point correction 0.628103 Eh
Thermal correction to Energy 0.667258 Eh
Thermal correction to Enthalpy 0.668202 Eh
Thermal correction to Gibbs Free Energy 0.559849 Eh
Sum of electronic and zero-point Energies -2349.361945 Eh
Sum of electronic and thermal Energies -2349.322790 Eh
Sum of electronic and thermal Enthalpies -2349.321846 Eh
Sum of electronic and thermal Free Energies -2349.430199 Eh

IR spectrum

Selected frequency:

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