GENERAL INFO

Title: /2_6_dimethyl_radical/1_iodo_m_xylene XAT m_xylyl_radical_XyI_Iabs_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/501243
Program: Gaussian 16 ES64L-G16RevC.01
Author: Murphy, John: Robertson, Craig: Tyerman, Seb: Nelson, David
Formula: C16H18I
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: -631.708934469 Eh

Spin

S^2

S**2 before annihilation = 0.7766

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1223 0.2534 0.2534 0.3786

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.9677 -110.0670 -114.2997 4.0424 5.0002 -8.7631

JOB |

Energies

Energy Value Units
SCF Done: -631.708934469 Eh
Zero-point correction 0.290186 Eh
Thermal correction to Energy 0.320822 Eh
Thermal correction to Enthalpy 0.322099 Eh
Thermal correction to Gibbs Free Energy 0.213401 Eh
Sum of electronic and zero-point Energies -631.418749 Eh
Sum of electronic and thermal Energies -631.388112 Eh
Sum of electronic and thermal Enthalpies -631.386836 Eh
Sum of electronic and thermal Free Energies -631.495534 Eh

Spin

S^2

S**2 before annihilation = 0.7766

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1223 0.2534 0.2534 0.3786

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.9677 -110.0670 -114.2997 4.0424 5.0002 -8.7631

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