GENERAL INFO

Title: /Isomer_176 Prod_176
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323570
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: -232.015655383 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9402 -1.9013 -0.1459 2.7204

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.0085 -34.3149 -37.7897 4.5148 -0.8256 -0.4930

JOB |

Energies

Energy Value Units
SCF Done: -232.015655383 Eh
Zero-point correction 0.096448 Eh
Thermal correction to Energy 0.101843 Eh
Thermal correction to Enthalpy 0.102787 Eh
Thermal correction to Gibbs Free Energy 0.068005 Eh
Sum of electronic and zero-point Energies -231.919207 Eh
Sum of electronic and thermal Energies -231.913812 Eh
Sum of electronic and thermal Enthalpies -231.912868 Eh
Sum of electronic and thermal Free Energies -231.947650 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9402 -1.9013 -0.1459 2.7204

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.0085 -34.3149 -37.7897 4.5148 -0.8256 -0.4930

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