GENERAL INFO

Title: /2_6_dimethyl_radical/benzene HAT m_xylene_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/501237
Program: Gaussian 16 ES64L-G16RevC.01
Author: Murphy, John: Robertson, Craig: Tyerman, Seb: Nelson, David
Formula: C8H10
Calculation type: Geometry optimization Minimum
Method(s): nosymm m062x
Temperature 403.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Polarizable Continuum Model (PCM)
Model: C-PCM
Atomic radii UFF
Solvent Benzene
Eps= 2.270600
Eps(inf)= 2.253301

JOB |

Energies

Energy Value Units
SCF Done: -310.813853520 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2778 0.3643 0.0174 0.4585

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.7431 -43.5253 -53.0696 0.6761 -0.0917 0.5804

JOB |

Energies

Energy Value Units
SCF Done: -310.813853520 Eh
Zero-point correction 0.155947 Eh
Thermal correction to Energy 0.169739 Eh
Thermal correction to Enthalpy 0.171016 Eh
Thermal correction to Gibbs Free Energy 0.104369 Eh
Sum of electronic and zero-point Energies -310.657907 Eh
Sum of electronic and thermal Energies -310.644114 Eh
Sum of electronic and thermal Enthalpies -310.642837 Eh
Sum of electronic and thermal Free Energies -310.709484 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2778 0.3643 0.0174 0.4585

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.7432 -43.5253 -53.0696 0.6761 -0.0917 0.5804

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