GENERAL INFO

Title: benzene
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/480668
Program: Gaussian 16 ES64L-G16RevC.01
Author: Schmidtke, Inga Lena
Formula: C6H6
Calculation type: Geometry optimization Minimum
Method(s): RM06
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Benzene
Eps= 2.270600
Eps(inf)= 2.253301

JOB |

Energies

Energy Value Units
SCF Done: -231.894608347 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
-31.6082 -31.6082 -39.1976 0.0000 0.0024 -0.0049

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Energies

Energy Value Units
SCF Done: -231.894608347 Eh
Zero-point correction 0.099948 Eh
Thermal correction to Energy 0.104360 Eh
Thermal correction to Enthalpy 0.105304 Eh
Thermal correction to Gibbs Free Energy 0.072479 Eh
Sum of electronic and zero-point Energies -231.794660 Eh
Sum of electronic and thermal Energies -231.790249 Eh
Sum of electronic and thermal Enthalpies -231.789305 Eh
Sum of electronic and thermal Free Energies -231.822129 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
-31.6082 -31.6082 -39.1976 0.0000 0.0024 -0.0049

JOB |

Energies

Energy Value Units
SCF Done: -232.145791446 Eh

Energy Value Units
HF -232.1457914 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
-31.6333 -31.6338 -39.7579 0.0000 0.0026 -0.0052

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