GENERAL INFO

Title: Benzene
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/480223
Program: Gaussian 16 ES64L-G16RevC.01
Author: Marques Laranjeira, Jorge Diogo
Formula: C6H6
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE - 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 D6H NOp 24

JOB |

Energies

Energy Value Units
SCF Done: -232.030025547 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.9961 -31.9961 -39.7356 0.0000 -0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -232.030025547 Eh
Zero-point correction 0.097469 Eh
Thermal correction to Energy 0.102019 Eh
Thermal correction to Enthalpy 0.102963 Eh
Thermal correction to Gibbs Free Energy 0.072279 Eh
Sum of electronic and zero-point Energies -231.932557 Eh
Sum of electronic and thermal Energies -231.928007 Eh
Sum of electronic and thermal Enthalpies -231.927063 Eh
Sum of electronic and thermal Free Energies -231.957747 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0000 -0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.9961 -31.9961 -39.7356 -0.0000 -0.0000 -0.0000

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