GENERAL INFO

Title: benzene
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320184
Program: Gaussian 16 AM64L-G16RevC.01
Author: von Wolff, Niklas
Formula: C6H6
Calculation type: Geometry optimization Minimum
Method(s): RM06L - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group D3H NOp 12

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Benzene
Eps= 2.270600
Eps(inf)= 2.253301

JOB |

Energies

Energy Value Units
SCF Done: -232.056312043 Eh

JOB |

Energies

Energy Value Units
SCF Done: -232.056312029 Eh
Zero-point correction 0.100486 Eh
Thermal correction to Energy 0.104880 Eh
Thermal correction to Enthalpy 0.105824 Eh
Thermal correction to Gibbs Free Energy 0.074712 Eh
Sum of electronic and zero-point Energies -231.955826 Eh
Sum of electronic and thermal Energies -231.951432 Eh
Sum of electronic and thermal Enthalpies -231.950488 Eh
Sum of electronic and thermal Free Energies -231.981600 Eh

IR spectrum

Selected frequency:

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