GENERAL INFO

Title: /2_6_diphenyl_radical/benzene HAT 2_6_diphenylbenzene_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/501233
Program: Gaussian 16 ES64L-G16RevC.01
Author: Murphy, John: Robertson, Craig: Tyerman, Seb: Nelson, David
Formula: C18H14
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 1

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: -694.237077442 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0203 0.0347 -0.0210 0.0453

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9481 -92.7981 -111.0445 0.8893 -2.5218 4.2805

JOB |

Energies

Energy Value Units
SCF Done: -694.237077442 Eh
Zero-point correction 0.263774 Eh
Thermal correction to Energy 0.288310 Eh
Thermal correction to Enthalpy 0.289587 Eh
Thermal correction to Gibbs Free Energy 0.200900 Eh
Sum of electronic and zero-point Energies -693.973304 Eh
Sum of electronic and thermal Energies -693.948767 Eh
Sum of electronic and thermal Enthalpies -693.947491 Eh
Sum of electronic and thermal Free Energies -694.036177 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0203 0.0347 -0.0210 0.0453

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9481 -92.7981 -111.0445 0.8893 -2.5218 4.2805

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