GENERAL INFO

Title: /GeomOpt_PBEPBE M2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/200010
Program: Gaussian 16 ES64L-G16RevB.01
Author: Occhipinti, Giovanni: Foscato, Marco: Jensen, Vidar R.
Formula: C23H29N
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: -942.298565733 Eh

Energy Value Units
HF -942.2985657 Eh

JOB |

Energies

Energy Value Units
SCF Done: -947.388421972 Eh

Energy Value Units
HF -947.388422 Eh

JOB |

Energies

Energy Value Units
SCF Done: -947.388421972 Eh

Energy Value Units
HF -947.388422 Eh

JOB |

Energies

Energy Value Units
SCF Done: -947.397726455 Eh

JOB |

Energies

Energy Value Units
SCF Done: -947.397726455 Eh
Zero-point correction 0.444562 Eh
Thermal correction to Energy 0.468604 Eh
Thermal correction to Enthalpy 0.469548 Eh
Thermal correction to Gibbs Free Energy 0.392773 Eh
Sum of electronic and zero-point Energies -946.953165 Eh
Sum of electronic and thermal Energies -946.929123 Eh
Sum of electronic and thermal Enthalpies -946.928179 Eh
Sum of electronic and thermal Free Energies -947.004954 Eh

IR spectrum

Selected frequency:

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