GENERAL INFO

Title: /GeomOpt_PBEPBE M86
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/199926
Program: Gaussian 16 ES64L-G16RevC.01
Author: Occhipinti, Giovanni: Foscato, Marco: Jensen, Vidar R.
Formula: C19H29Cl2NRu
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: -1803.65919236 Eh

Energy Value Units
HF -1803.6591924 Eh

JOB |

Energies

Energy Value Units
SCF Done: -1809.92754820 Eh

Energy Value Units
HF -1809.9275482 Eh

JOB |

Energies

Energy Value Units
SCF Done: -1809.92754820 Eh

Energy Value Units
HF -1809.9275482 Eh

JOB |

Energies

Energy Value Units
SCF Done: -1809.92760222 Eh

JOB |

Energies

Energy Value Units
SCF Done: -1809.92780549 Eh

JOB |

Energies

Energy Value Units
SCF Done: -1809.92780549 Eh
Zero-point correction 0.422453 Eh
Thermal correction to Energy 0.448773 Eh
Thermal correction to Enthalpy 0.449717 Eh
Thermal correction to Gibbs Free Energy 0.369689 Eh
Sum of electronic and zero-point Energies -1809.505352 Eh
Sum of electronic and thermal Energies -1809.479032 Eh
Sum of electronic and thermal Enthalpies -1809.478088 Eh
Sum of electronic and thermal Free Energies -1809.558117 Eh

IR spectrum

Selected frequency:

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