GENERAL INFO

Title: /Isomer_195 Prod_195_
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323511
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: -231.981486811 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6105 0.1338 0.0871 0.6310

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.5557 -37.5086 -37.3087 -2.2403 -1.3996 0.6705

JOB |

Energies

Energy Value Units
SCF Done: -231.981486811 Eh
Zero-point correction 0.095606 Eh
Thermal correction to Energy 0.101375 Eh
Thermal correction to Enthalpy 0.102319 Eh
Thermal correction to Gibbs Free Energy 0.067032 Eh
Sum of electronic and zero-point Energies -231.885880 Eh
Sum of electronic and thermal Energies -231.880112 Eh
Sum of electronic and thermal Enthalpies -231.879168 Eh
Sum of electronic and thermal Free Energies -231.914455 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6105 0.1338 0.0871 0.6310

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.5557 -37.5086 -37.3087 -2.2403 -1.3996 0.6705

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