GENERAL INFO

Title: /benzyl_radical BnC6H6_radical_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/501262
Program: Gaussian 16 ES64L-G16RevC.01
Author: Murphy, John: Robertson, Craig: Tyerman, Seb: Nelson, David
Formula: C13H13
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: -503.057883655 Eh

Spin

S^2

S**2 before annihilation = 0.7820

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0613 -0.3334 -0.1938 0.3904

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2330 -72.2684 -72.0089 -4.8342 0.7694 0.2347

JOB |

Energies

Energy Value Units
SCF Done: -503.057883655 Eh
Zero-point correction 0.219938 Eh
Thermal correction to Energy 0.239271 Eh
Thermal correction to Enthalpy 0.240547 Eh
Thermal correction to Gibbs Free Energy 0.162317 Eh
Sum of electronic and zero-point Energies -502.837946 Eh
Sum of electronic and thermal Energies -502.818613 Eh
Sum of electronic and thermal Enthalpies -502.817336 Eh
Sum of electronic and thermal Free Energies -502.895566 Eh

Spin

S^2

S**2 before annihilation = 0.7820

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0613 -0.3334 -0.1938 0.3904

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2330 -72.2684 -72.0089 -4.8342 0.7693 0.2347

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