GENERAL INFO

Title: /PBE1PBE-D3(0)_BS1_optimized_structures d3b0_pha
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194216
Program: Gaussian 16 ES64L-G16RevB.01
Author: G. Algarra, Andrés
Formula: C8H6
Calculation type: Geometry optimization Minimum
Method(s): RPBE1PBE - Grimme-D3
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: -308.026361387 Eh

JOB |

Energies

Energy Value Units
SCF Done: -308.026361387 Eh
Zero-point correction 0.110425 Eh
Thermal correction to Energy 0.116841 Eh
Thermal correction to Enthalpy 0.117786 Eh
Thermal correction to Gibbs Free Energy 0.080023 Eh
Sum of electronic and zero-point Energies -307.915936 Eh
Sum of electronic and thermal Energies -307.909520 Eh
Sum of electronic and thermal Enthalpies -307.908576 Eh
Sum of electronic and thermal Free Energies -307.946338 Eh

IR spectrum

Selected frequency:

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