GENERAL INFO

Title: /BP86-D3(BJ)_BS1_optimized_structures ff_pha
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194244
Program: Gaussian 16 ES64L-G16RevB.01
Author: G. Algarra, Andrés
Formula: C8H6
Calculation type: Geometry optimization Minimum
Method(s): RBP86 - Grimme-D3(BJ)
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 CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -308.406630848 Eh

JOB |

Energies

Energy Value Units
SCF Done: -308.406630848 Eh
Zero-point correction 0.106178 Eh
Thermal correction to Energy 0.112908 Eh
Thermal correction to Enthalpy 0.113852 Eh
Thermal correction to Gibbs Free Energy 0.075544 Eh
Sum of electronic and zero-point Energies -308.300452 Eh
Sum of electronic and thermal Energies -308.293723 Eh
Sum of electronic and thermal Enthalpies -308.292778 Eh
Sum of electronic and thermal Free Energies -308.331086 Eh

IR spectrum

Selected frequency:

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