GENERAL INFO

Title: /PBE1PBE-D3(BJ)_BS1_optimized_structures d3bjfp_pha
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194223
Program: Gaussian 16 ES64L-G16RevB.01
Author: G. Algarra, Andrés
Formula: C8H6
Calculation type: Geometry optimization Minimum
Method(s): RPBE1PBE - Grimme-D3(BJ)
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -308.034353092 Eh

JOB |

Energies

Energy Value Units
SCF Done: -308.034353092 Eh
Zero-point correction 0.110459 Eh
Thermal correction to Energy 0.116877 Eh
Thermal correction to Enthalpy 0.117821 Eh
Thermal correction to Gibbs Free Energy 0.080056 Eh
Sum of electronic and zero-point Energies -307.923894 Eh
Sum of electronic and thermal Energies -307.917477 Eh
Sum of electronic and thermal Enthalpies -307.916532 Eh
Sum of electronic and thermal Free Energies -307.954297 Eh

IR spectrum

Selected frequency:

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