GENERAL INFO

Title: /2_6_diphenyl_radical/benzene attack 2_6_diphenylphenyl_rad_PhH_att_product_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/501229
Program: Gaussian 16 ES64L-G16RevC.01
Author: Murphy, John: Robertson, Craig: Tyerman, Seb: Nelson, David
Formula: C24H19
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: -925.782129684 Eh

Spin

S^2

S**2 before annihilation = 0.7833

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2096 0.1253 -0.4083 0.4757

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.8864 -134.5414 -128.4586 -6.6335 -0.9153 -1.5945

JOB |

Energies

Energy Value Units
SCF Done: -925.782129684 Eh
Zero-point correction 0.353321 Eh
Thermal correction to Energy 0.387402 Eh
Thermal correction to Enthalpy 0.388679 Eh
Thermal correction to Gibbs Free Energy 0.277405 Eh
Sum of electronic and zero-point Energies -925.428808 Eh
Sum of electronic and thermal Energies -925.394727 Eh
Sum of electronic and thermal Enthalpies -925.393451 Eh
Sum of electronic and thermal Free Energies -925.504725 Eh

Spin

S^2

S**2 before annihilation = 0.7833

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2096 0.1253 -0.4083 0.4757

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.8864 -134.5414 -128.4586 -6.6335 -0.9153 -1.5945

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