GENERAL INFO

Title: /benzyl_radical Bn_radical_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/501212
Program: Gaussian 16 ES64L-G16RevC.01
Author: Murphy, John: Robertson, Craig: Tyerman, Seb: Nelson, David
Formula: C7H7
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: -270.854404002 Eh

Spin

S^2

S**2 before annihilation = 0.7783

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0100 -0.0174 -0.0011 0.0201

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.7565 -36.9612 -47.4688 0.1229 -0.3525 0.6431

JOB |

Energies

Energy Value Units
SCF Done: -270.854404002 Eh
Zero-point correction 0.115149 Eh
Thermal correction to Energy 0.125368 Eh
Thermal correction to Enthalpy 0.126645 Eh
Thermal correction to Gibbs Free Energy 0.071987 Eh
Sum of electronic and zero-point Energies -270.739255 Eh
Sum of electronic and thermal Energies -270.729036 Eh
Sum of electronic and thermal Enthalpies -270.727759 Eh
Sum of electronic and thermal Free Energies -270.782417 Eh

Spin

S^2

S**2 before annihilation = 0.7783

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0100 -0.0174 -0.0011 0.0201

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.7565 -36.9612 -47.4688 0.1229 -0.3525 0.6431

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