GENERAL INFO

Title: /Isomer_197 Prod_197
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323505
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: -231.941801982 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5855 -2.4463 0.0008 2.5154

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.2712 -38.8822 -41.3880 -1.7062 0.0007 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -231.941801982 Eh
Zero-point correction 0.095803 Eh
Thermal correction to Energy 0.101459 Eh
Thermal correction to Enthalpy 0.102403 Eh
Thermal correction to Gibbs Free Energy 0.067389 Eh
Sum of electronic and zero-point Energies -231.845999 Eh
Sum of electronic and thermal Energies -231.840343 Eh
Sum of electronic and thermal Enthalpies -231.839399 Eh
Sum of electronic and thermal Free Energies -231.874413 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5855 -2.4463 0.0008 2.5154

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.2712 -38.8822 -41.3880 -1.7062 0.0007 -0.0002

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