GENERAL INFO

Title: /Isomer_179 Prod_179
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323559
Program: Gaussian 16 ES64L-G16RevC.01
Author: Rodriguez, Sindy
Formula: C6H6
Calculation type: Geometry optimization Minimum
Method(s): RM062X
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 C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -232.009230621 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 0.0002 0.0011 0.0011

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.3421 -33.1917 -36.6490 -2.6082 -0.0005 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -232.009230621 Eh
Zero-point correction 0.095818 Eh
Thermal correction to Energy 0.101885 Eh
Thermal correction to Enthalpy 0.102830 Eh
Thermal correction to Gibbs Free Energy 0.066149 Eh
Sum of electronic and zero-point Energies -231.913413 Eh
Sum of electronic and thermal Energies -231.907345 Eh
Sum of electronic and thermal Enthalpies -231.906401 Eh
Sum of electronic and thermal Free Energies -231.943081 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 0.0002 0.0011 0.0011

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.3421 -33.1917 -36.6490 -2.6082 -0.0005 0.0005

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