GENERAL INFO

Title: /Isomer_247t 247t
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323492
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: -232.010258454 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0929 0.5617 0.4226 0.7091

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.6850 -35.0359 -36.8616 -1.0187 0.8519 2.0169

JOB |

Energies

Energy Value Units
SCF Done: -232.010258454 Eh
Zero-point correction 0.098033 Eh
Thermal correction to Energy 0.102755 Eh
Thermal correction to Enthalpy 0.103699 Eh
Thermal correction to Gibbs Free Energy 0.070471 Eh
Sum of electronic and zero-point Energies -231.912226 Eh
Sum of electronic and thermal Energies -231.907503 Eh
Sum of electronic and thermal Enthalpies -231.906559 Eh
Sum of electronic and thermal Free Energies -231.939788 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0929 0.5617 0.4226 0.7091

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.6850 -35.0359 -36.8617 -1.0187 0.8519 2.0169

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