GENERAL INFO

Title: /GeomOpt_PBEPBE M40
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/199972
Program: Gaussian 16 ES64L-G16RevB.01
Author: Occhipinti, Giovanni: Foscato, Marco: Jensen, Vidar R.
Formula: C24H32Cl2N2Ru
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: -2049.17749915 Eh

Energy Value Units
HF -2049.1774992 Eh

JOB |

Energies

Energy Value Units
SCF Done: -2056.72739539 Eh

Energy Value Units
HF -2056.7273954 Eh

JOB |

Energies

Energy Value Units
SCF Done: -2056.72739539 Eh

Energy Value Units
HF -2056.7273954 Eh

JOB |

Energies

Energy Value Units
SCF Done: -2056.78527939 Eh

JOB |

Energies

Energy Value Units
SCF Done: -2056.78625386 Eh

JOB |

Energies

Energy Value Units
SCF Done: -2056.78625386 Eh
Zero-point correction 0.482871 Eh
Thermal correction to Energy 0.517002 Eh
Thermal correction to Enthalpy 0.517947 Eh
Thermal correction to Gibbs Free Energy 0.415064 Eh
Sum of electronic and zero-point Energies -2056.303383 Eh
Sum of electronic and thermal Energies -2056.269251 Eh
Sum of electronic and thermal Enthalpies -2056.268307 Eh
Sum of electronic and thermal Free Energies -2056.371190 Eh

IR spectrum

Selected frequency:

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