GENERAL INFO

Title: /2_6_dimethyl_radical/benzene attack m_xylyl_radical_PhH_attack_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/501239
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: -542.319920248 Eh

Spin

S^2

S**2 before annihilation = 0.7828

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0865 -0.2390 -0.2058 0.3271

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7966 -86.2521 -77.0360 -0.5397 0.6886 -3.7109

JOB |

Energies

Energy Value Units
SCF Done: -542.319920248 Eh
Zero-point correction 0.245340 Eh
Thermal correction to Energy 0.267736 Eh
Thermal correction to Enthalpy 0.269012 Eh
Thermal correction to Gibbs Free Energy 0.184915 Eh
Sum of electronic and zero-point Energies -542.074580 Eh
Sum of electronic and thermal Energies -542.052185 Eh
Sum of electronic and thermal Enthalpies -542.050908 Eh
Sum of electronic and thermal Free Energies -542.135006 Eh

Spin

S^2

S**2 before annihilation = 0.7828

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0865 -0.2390 -0.2058 0.3271

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7966 -86.2521 -77.0360 -0.5397 0.6886 -3.7109

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