GENERAL INFO

Title: /B97D3_BS1_optimized_structures b97d3_pha
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194258
Program: Gaussian 16 ES64L-G16RevB.01
Author: G. Algarra, Andrés
Formula: C8H6
Calculation type: Geometry optimization Minimum
Method(s): RB97D3 - 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: -308.186195910 Eh

JOB |

Energies

Energy Value Units
SCF Done: -308.186195910 Eh
Zero-point correction 0.107001 Eh
Thermal correction to Energy 0.113679 Eh
Thermal correction to Enthalpy 0.114624 Eh
Thermal correction to Gibbs Free Energy 0.076407 Eh
Sum of electronic and zero-point Energies -308.079194 Eh
Sum of electronic and thermal Energies -308.072516 Eh
Sum of electronic and thermal Enthalpies -308.071572 Eh
Sum of electronic and thermal Free Energies -308.109789 Eh

IR spectrum

Selected frequency:

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