GENERAL INFO

Title: /B3LYP-D3(BJ)_BS1_optimized_structures b3l_pha
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194237
Program: Gaussian 16 ES64L-G16RevB.01
Author: G. Algarra, Andrés
Formula: C8H6
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - 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: -308.421122835 Eh

JOB |

Energies

Energy Value Units
SCF Done: -308.421122835 Eh
Zero-point correction 0.109591 Eh
Thermal correction to Energy 0.116047 Eh
Thermal correction to Enthalpy 0.116991 Eh
Thermal correction to Gibbs Free Energy 0.079166 Eh
Sum of electronic and zero-point Energies -308.311532 Eh
Sum of electronic and thermal Energies -308.305076 Eh
Sum of electronic and thermal Enthalpies -308.304132 Eh
Sum of electronic and thermal Free Energies -308.341957 Eh

IR spectrum

Selected frequency:

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