GENERAL INFO

Title: /2_6_diphenyl_radical 2_6_diphenylphenyl_radical_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/501221
Program: Gaussian 16 ES64L-G16RevC.01
Author: Murphy, John: Robertson, Craig: Tyerman, Seb: Nelson, David
Formula: C18H13
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: -693.552379901 Eh

Spin

S^2

S**2 before annihilation = 0.7637

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2584 -0.4529 -0.2238 0.5674

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6162 -98.4559 -103.3188 5.2570 -5.8760 9.7483

JOB |

Energies

Energy Value Units
SCF Done: -693.552379901 Eh
Zero-point correction 0.250825 Eh
Thermal correction to Energy 0.275309 Eh
Thermal correction to Enthalpy 0.276586 Eh
Thermal correction to Gibbs Free Energy 0.186408 Eh
Sum of electronic and zero-point Energies -693.301555 Eh
Sum of electronic and thermal Energies -693.277071 Eh
Sum of electronic and thermal Enthalpies -693.275794 Eh
Sum of electronic and thermal Free Energies -693.365972 Eh

Spin

S^2

S**2 before annihilation = 0.7637

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2584 -0.4529 -0.2238 0.5674

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6162 -98.4559 -103.3188 5.2570 -5.8760 9.7483

Report data Creative Commons License
This HTML file Creative Commons License