GENERAL INFO

Title: /Isomer_268t 268t
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323486
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: -231.968531619 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7731 0.7276 1.3977 1.7552

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.3911 -37.3249 -38.3988 -0.6451 -0.4581 -2.4991

JOB |

Energies

Energy Value Units
SCF Done: -231.968531619 Eh
Zero-point correction 0.097171 Eh
Thermal correction to Energy 0.101921 Eh
Thermal correction to Enthalpy 0.102865 Eh
Thermal correction to Gibbs Free Energy 0.069673 Eh
Sum of electronic and zero-point Energies -231.871361 Eh
Sum of electronic and thermal Energies -231.866611 Eh
Sum of electronic and thermal Enthalpies -231.865667 Eh
Sum of electronic and thermal Free Energies -231.898858 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7730 0.7276 1.3977 1.7552

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.3911 -37.3249 -38.3988 -0.6451 -0.4581 -2.4991

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