GENERAL INFO

Title: /Isomer_184 Prod_184
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323544
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: -232.016129376 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3320 -0.7130 0.0015 0.7865

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.5744 -34.0878 -39.6056 0.4294 -0.0599 -2.3417

JOB |

Energies

Energy Value Units
SCF Done: -232.016129376 Eh
Zero-point correction 0.095437 Eh
Thermal correction to Energy 0.101378 Eh
Thermal correction to Enthalpy 0.102322 Eh
Thermal correction to Gibbs Free Energy 0.066320 Eh
Sum of electronic and zero-point Energies -231.920692 Eh
Sum of electronic and thermal Energies -231.914751 Eh
Sum of electronic and thermal Enthalpies -231.913807 Eh
Sum of electronic and thermal Free Energies -231.949810 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3320 -0.7130 0.0015 0.7865

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.5744 -34.0878 -39.6056 0.4294 -0.0599 -2.3417

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