GENERAL INFO

Title: /2_6_diphenyl_radical/benzene HAT 2_6_diphenylphenyl_rad_PhH_HAT_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/501225
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: -925.734718263 Eh

Spin

S^2

S**2 before annihilation = 0.7636

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1524 -0.2544 0.0026 0.2966

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.7544 -127.6812 -144.1207 -2.8474 4.4152 -2.9579

JOB |

Energies

Energy Value Units
SCF Done: -925.734718263 Eh
Zero-point correction 0.346525 Eh
Thermal correction to Energy 0.381250 Eh
Thermal correction to Enthalpy 0.382526 Eh
Thermal correction to Gibbs Free Energy 0.267248 Eh
Sum of electronic and zero-point Energies -925.388194 Eh
Sum of electronic and thermal Energies -925.353469 Eh
Sum of electronic and thermal Enthalpies -925.352192 Eh
Sum of electronic and thermal Free Energies -925.467471 Eh

Spin

S^2

S**2 before annihilation = 0.7636

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1524 -0.2544 0.0026 0.2966

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.7544 -127.6812 -144.1207 -2.8474 4.4152 -2.9579

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