GENERAL INFO

Title: /2_6_diphenyl_radical/1_iodo_2_6_diphenylbenzene XAT 2_6_diphenylphenyl_rad_mterPhI_Iabs_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/501231
Program: Gaussian 16 ES64L-G16RevC.01
Author: Murphy, John: Robertson, Craig: Tyerman, Seb: Nelson, David
Formula: C36H26I
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: -1398.54916639 Eh

Spin

S^2

S**2 before annihilation = 0.7714

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2149 0.4561 0.3838 0.6336

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.9582 -209.0694 -213.1385 4.3510 -0.4264 -7.0179

JOB |

Energies

Energy Value Units
SCF Done: -1398.54916639 Eh
Zero-point correction 0.503655 Eh
Thermal correction to Energy 0.557117 Eh
Thermal correction to Enthalpy 0.558393 Eh
Thermal correction to Gibbs Free Energy 0.400977 Eh
Sum of electronic and zero-point Energies -1398.045512 Eh
Sum of electronic and thermal Energies -1397.992050 Eh
Sum of electronic and thermal Enthalpies -1397.990773 Eh
Sum of electronic and thermal Free Energies -1398.148190 Eh

Spin

S^2

S**2 before annihilation = 0.7714

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2149 0.4561 0.3838 0.6336

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.9582 -209.0694 -213.1385 4.3510 -0.4264 -7.0179

Report data Creative Commons License
This HTML file Creative Commons License