GENERAL INFO

Title: /GeomOpt_PBEPBE M29
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/199983
Program: Gaussian 16 ES64L-G16RevB.01
Author: Occhipinti, Giovanni: Foscato, Marco: Jensen, Vidar R.
Formula: C24H31Cl2NRu
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: -1994.16874887 Eh

Energy Value Units
HF -1994.1687489 Eh

JOB |

Energies

Energy Value Units
SCF Done: -2001.42686609 Eh

Energy Value Units
HF -2001.4268661 Eh

JOB |

Energies

Energy Value Units
SCF Done: -2001.42686609 Eh

Energy Value Units
HF -2001.4268661 Eh

JOB |

Energies

Energy Value Units
SCF Done: -2001.45660019 Eh

JOB |

Energies

Energy Value Units
SCF Done: -2001.45660019 Eh
Zero-point correction 0.474105 Eh
Thermal correction to Energy 0.504628 Eh
Thermal correction to Enthalpy 0.505572 Eh
Thermal correction to Gibbs Free Energy 0.415730 Eh
Sum of electronic and zero-point Energies -2000.982495 Eh
Sum of electronic and thermal Energies -2000.951972 Eh
Sum of electronic and thermal Enthalpies -2000.951028 Eh
Sum of electronic and thermal Free Energies -2001.040870 Eh

IR spectrum

Selected frequency:

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