GENERAL INFO

Title: /GeomOpt_PBEPBE M69
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/199943
Program: Gaussian 16 ES64L-G16RevC.01
Author: Occhipinti, Giovanni: Foscato, Marco: Jensen, Vidar R.
Formula: C38H43Cl2NRu
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: -2531.34133961 Eh

Energy Value Units
HF -2531.3413396 Eh

JOB |

Energies

Energy Value Units
SCF Done: -2541.47888201 Eh

Energy Value Units
HF -2541.478882 Eh

JOB |

Energies

Energy Value Units
SCF Done: -2541.47888201 Eh

Energy Value Units
HF -2541.478882 Eh

JOB |

Energies

Energy Value Units
SCF Done: -2541.49990648 Eh

JOB |

Energies

Energy Value Units
SCF Done: -2541.49983409 Eh

JOB |

Energies

Energy Value Units
SCF Done: -2541.49983409 Eh
Zero-point correction 0.683047 Eh
Thermal correction to Energy 0.725044 Eh
Thermal correction to Enthalpy 0.725988 Eh
Thermal correction to Gibbs Free Energy 0.611065 Eh
Sum of electronic and zero-point Energies -2540.816788 Eh
Sum of electronic and thermal Energies -2540.774790 Eh
Sum of electronic and thermal Enthalpies -2540.773846 Eh
Sum of electronic and thermal Free Energies -2540.888769 Eh

IR spectrum

Selected frequency:

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