GENERAL INFO

Title: /Isomer_193 Prod_193
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323517
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: -232.020617312 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8928 -0.0001 0.0002 1.8928

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.7904 -32.9382 -36.5807 -0.0001 0.0003 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -232.020617312 Eh
Zero-point correction 0.095741 Eh
Thermal correction to Energy 0.101566 Eh
Thermal correction to Enthalpy 0.102510 Eh
Thermal correction to Gibbs Free Energy 0.066743 Eh
Sum of electronic and zero-point Energies -231.924877 Eh
Sum of electronic and thermal Energies -231.919052 Eh
Sum of electronic and thermal Enthalpies -231.918107 Eh
Sum of electronic and thermal Free Energies -231.953874 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8928 -0.0001 0.0002 1.8928

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.7904 -32.9382 -36.5807 -0.0001 0.0003 0.0003

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