GENERAL INFO

Title: /GeomOpt_PBEPBE trans-stilbene
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/200012
Program: Gaussian 16 ES64L-G16RevB.01
Author: Occhipinti, Giovanni: Foscato, Marco: Jensen, Vidar R.
Formula: C14H12
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: -537.186912828 Eh

Energy Value Units
HF -537.1869128 Eh

JOB |

Energies

Energy Value Units
SCF Done: -540.038988403 Eh

Energy Value Units
HF -540.0389884 Eh

JOB |

Energies

Energy Value Units
SCF Done: -540.038988403 Eh

Energy Value Units
HF -540.0389884 Eh

JOB |

Energies

Energy Value Units
SCF Done: -540.041871417 Eh

JOB |

Energies

Energy Value Units
SCF Done: -540.041871417 Eh
Zero-point correction 0.207994 Eh
Thermal correction to Energy 0.219294 Eh
Thermal correction to Enthalpy 0.220238 Eh
Thermal correction to Gibbs Free Energy 0.170157 Eh
Sum of electronic and zero-point Energies -539.833877 Eh
Sum of electronic and thermal Energies -539.822577 Eh
Sum of electronic and thermal Enthalpies -539.821633 Eh
Sum of electronic and thermal Free Energies -539.871714 Eh

IR spectrum

Selected frequency:

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