GENERAL INFO

Title: /phenyl_radical phenyl_radical_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/486146
Program: Gaussian 16 ES64L-G16RevC.01
Author: Murphy, John: Tuttle, Tell: Robertson, Craig: Nelson, David: Clark, Kenneth: Tyerman, Seb: Stewart, Alexander: Evans, Laura: Kennedy, Alan: Kolodziejczak, Krystian
Formula: C6H5
Calculation type: Geometry optimization Minimum
Method(s): UM062X
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: -231.514555936 Eh

Spin

S^2

S**2 before annihilation = 0.7620

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4997 -0.8653 0.0004 0.9992

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.2516 -33.6048 -39.7447 -3.6298 0.0051 -0.0047

JOB |

Energies

Energy Value Units
SCF Done: -231.514555936 Eh
Zero-point correction 0.087952 Eh
Thermal correction to Energy 0.095684 Eh
Thermal correction to Enthalpy 0.096961 Eh
Thermal correction to Gibbs Free Energy 0.047625 Eh
Sum of electronic and zero-point Energies -231.426604 Eh
Sum of electronic and thermal Energies -231.418872 Eh
Sum of electronic and thermal Enthalpies -231.417595 Eh
Sum of electronic and thermal Free Energies -231.466931 Eh

Spin

S^2

S**2 before annihilation = 0.7620

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4997 -0.8653 0.0004 0.9992

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.2516 -33.6048 -39.7447 -3.6298 0.0051 -0.0047

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