GENERAL INFO

Title: /GeomOpt_PBEPBE M70
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/199942
Program: Gaussian 16 ES64L-G16RevB.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: -2531.29770727 Eh

Energy Value Units
HF -2531.2977073 Eh

JOB |

Energies

Energy Value Units
SCF Done: -2541.44431428 Eh

Energy Value Units
HF -2541.4443143 Eh

JOB |

Energies

Energy Value Units
SCF Done: -2541.44431428 Eh

Energy Value Units
HF -2541.4443143 Eh

JOB |

Energies

Energy Value Units
SCF Done: -2541.49567339 Eh

JOB |

Energies

Energy Value Units
SCF Done: -2541.49567335 Eh

JOB |

Energies

Energy Value Units
SCF Done: -2541.49567335 Eh
Zero-point correction 0.682324 Eh
Thermal correction to Energy 0.724744 Eh
Thermal correction to Enthalpy 0.725688 Eh
Thermal correction to Gibbs Free Energy 0.608160 Eh
Sum of electronic and zero-point Energies -2540.813349 Eh
Sum of electronic and thermal Energies -2540.770929 Eh
Sum of electronic and thermal Enthalpies -2540.769985 Eh
Sum of electronic and thermal Free Energies -2540.887513 Eh

IR spectrum

Selected frequency:

Report data Creative Commons License
This HTML file Creative Commons License