GENERAL INFO

Title: /Isomer_174 Prod_174
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323576
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: -231.993886509 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6648 -2.3777 -0.1533 2.4736

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.7709 -37.6653 -37.5644 1.2741 -0.0540 -0.1492

JOB |

Energies

Energy Value Units
SCF Done: -231.993886509 Eh
Zero-point correction 0.096980 Eh
Thermal correction to Energy 0.102944 Eh
Thermal correction to Enthalpy 0.103888 Eh
Thermal correction to Gibbs Free Energy 0.067738 Eh
Sum of electronic and zero-point Energies -231.896907 Eh
Sum of electronic and thermal Energies -231.890943 Eh
Sum of electronic and thermal Enthalpies -231.889998 Eh
Sum of electronic and thermal Free Energies -231.926148 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6648 -2.3777 -0.1533 2.4736

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.7709 -37.6653 -37.5644 1.2741 -0.0540 -0.1492

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