GENERAL INFO

Title: /2_6_diphenyl_radical/benzene attack 2_6_diphenylphenyl_rad_PhH_att_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/501227
Program: Gaussian 16 ES64L-G16RevC.01
Author: Murphy, John: Robertson, Craig: Tyerman, Seb: Nelson, David
Formula: C24H19
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: -925.742504054 Eh

Spin

S^2

S**2 before annihilation = 0.7864

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3779 -0.2617 -0.0185 0.4600

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.5462 -134.4448 -124.8515 -11.0172 -1.3633 -2.3950

JOB |

Energies

Energy Value Units
SCF Done: -925.742504054 Eh
Zero-point correction 0.351837 Eh
Thermal correction to Energy 0.385744 Eh
Thermal correction to Enthalpy 0.387021 Eh
Thermal correction to Gibbs Free Energy 0.276200 Eh
Sum of electronic and zero-point Energies -925.390667 Eh
Sum of electronic and thermal Energies -925.356760 Eh
Sum of electronic and thermal Enthalpies -925.355483 Eh
Sum of electronic and thermal Free Energies -925.466304 Eh

Spin

S^2

S**2 before annihilation = 0.7864

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3779 -0.2617 -0.0185 0.4600

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.5462 -134.4448 -124.8515 -11.0172 -1.3633 -2.3950

Report data Creative Commons License
This HTML file Creative Commons License