GENERAL INFO

Title: /2_6_dimethyl_radical/benzene HAT m_xylyl_rad_PhH_HAT_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/501235
Program: Gaussian 16 ES64L-G16RevC.01
Author: Murphy, John: Robertson, Craig: Tyerman, Seb: Nelson, David
Formula: C14H15
Calculation type: Geometry optimization TS
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: -542.310754425 Eh

Spin

S^2

S**2 before annihilation = 0.7631

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2672 -0.4719 -0.0114 0.5424

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0803 -80.6717 -79.8748 2.4076 1.0600 -0.5758

JOB |

Energies

Energy Value Units
SCF Done: -542.310754425 Eh
Zero-point correction 0.238779 Eh
Thermal correction to Energy 0.262761 Eh
Thermal correction to Enthalpy 0.264038 Eh
Thermal correction to Gibbs Free Energy 0.170017 Eh
Sum of electronic and zero-point Energies -542.071976 Eh
Sum of electronic and thermal Energies -542.047993 Eh
Sum of electronic and thermal Enthalpies -542.046716 Eh
Sum of electronic and thermal Free Energies -542.140737 Eh

Spin

S^2

S**2 before annihilation = 0.7631

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2672 -0.4719 -0.0114 0.5424

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0803 -80.6717 -79.8748 2.4076 1.0600 -0.5758

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