GENERAL INFO

Title: /2_6_dimethyl_radical 2_6_dimethylphenyl_radical_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/501223
Program: Gaussian 16 ES64L-G16RevC.01
Author: Murphy, John: Robertson, Craig: Tyerman, Seb: Nelson, David
Formula: C8H9
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 2

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: -310.128705579 Eh

Spin

S^2

S**2 before annihilation = 0.7617

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1554 -0.2586 -0.0006 0.3017

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.2183 -45.8637 -52.1937 -2.6342 0.0633 0.1688

JOB |

Energies

Energy Value Units
SCF Done: -310.128705579 Eh
Zero-point correction 0.143214 Eh
Thermal correction to Energy 0.156842 Eh
Thermal correction to Enthalpy 0.158119 Eh
Thermal correction to Gibbs Free Energy 0.092973 Eh
Sum of electronic and zero-point Energies -309.985491 Eh
Sum of electronic and thermal Energies -309.971864 Eh
Sum of electronic and thermal Enthalpies -309.970587 Eh
Sum of electronic and thermal Free Energies -310.035733 Eh

Spin

S^2

S**2 before annihilation = 0.7617

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1554 -0.2586 -0.0006 0.3017

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.2183 -45.8637 -52.1937 -2.6342 0.0633 0.1688

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