GENERAL INFO

Title: /GeomOpt_PBEPBE M4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/200008
Program: Gaussian 16 ES64L-G16RevB.01
Author: Occhipinti, Giovanni: Foscato, Marco: Jensen, Vidar R.
Formula: C31H37Cl2N3O3Ru
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: -2596.24975696 Eh

Energy Value Units
HF -2596.249757 Eh

JOB |

Energies

Energy Value Units
SCF Done: -2606.34070860 Eh

Energy Value Units
HF -2606.3407086 Eh

JOB |

Energies

Energy Value Units
SCF Done: -2606.34070860 Eh

Energy Value Units
HF -2606.3407086 Eh

JOB |

Energies

Energy Value Units
SCF Done: -2606.34625678 Eh

JOB |

Energies

Energy Value Units
SCF Done: -2606.34625678 Eh
Zero-point correction 0.596954 Eh
Thermal correction to Energy 0.641309 Eh
Thermal correction to Enthalpy 0.642254 Eh
Thermal correction to Gibbs Free Energy 0.517332 Eh
Sum of electronic and zero-point Energies -2605.749303 Eh
Sum of electronic and thermal Energies -2605.704947 Eh
Sum of electronic and thermal Enthalpies -2605.704003 Eh
Sum of electronic and thermal Free Energies -2605.828924 Eh

IR spectrum

Selected frequency:

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