GENERAL INFO

Title: /GeomOpt_PBEPBE M7
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/200005
Program: Gaussian 16 ES64L-G16RevB.01
Author: Occhipinti, Giovanni: Foscato, Marco: Jensen, Vidar R.
Formula: C33H40Cl2N2O3Ru
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: -2619.24081637 Eh

Energy Value Units
HF -2619.2408164 Eh

JOB |

Energies

Energy Value Units
SCF Done: -2629.53287725 Eh

Energy Value Units
HF -2629.5328772 Eh

JOB |

Energies

Energy Value Units
SCF Done: -2629.53287725 Eh

Energy Value Units
HF -2629.5328772 Eh

JOB |

Energies

Energy Value Units
SCF Done: -2629.53331995 Eh

JOB |

Energies

Energy Value Units
SCF Done: -2629.53331995 Eh
Zero-point correction 0.641347 Eh
Thermal correction to Energy 0.684381 Eh
Thermal correction to Enthalpy 0.685325 Eh
Thermal correction to Gibbs Free Energy 0.567003 Eh
Sum of electronic and zero-point Energies -2628.891973 Eh
Sum of electronic and thermal Energies -2628.848939 Eh
Sum of electronic and thermal Enthalpies -2628.847994 Eh
Sum of electronic and thermal Free Energies -2628.966316 Eh

IR spectrum

Selected frequency:

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