GENERAL INFO

Title: /GeomOpt_PBEPBE M5
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/200007
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: -2618.57639449 Eh

Energy Value Units
HF -2618.5763945 Eh

JOB |

Energies

Energy Value Units
SCF Done: -2628.72505620 Eh

Energy Value Units
HF -2628.7250562 Eh

JOB |

Energies

Energy Value Units
SCF Done: -2628.72505620 Eh

Energy Value Units
HF -2628.7250562 Eh

JOB |

Energies

Energy Value Units
SCF Done: -2629.53265056 Eh

JOB |

Energies

Energy Value Units
SCF Done: -2629.53265056 Eh
Zero-point correction 0.641646 Eh
Thermal correction to Energy 0.684685 Eh
Thermal correction to Enthalpy 0.685629 Eh
Thermal correction to Gibbs Free Energy 0.568090 Eh
Sum of electronic and zero-point Energies -2628.891005 Eh
Sum of electronic and thermal Energies -2628.847966 Eh
Sum of electronic and thermal Enthalpies -2628.847022 Eh
Sum of electronic and thermal Free Energies -2628.964561 Eh

IR spectrum

Selected frequency:

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