GENERAL INFO

Title: /2_6_dimethyl_radical/1_iodo_m_xylene HAT m_xylyl_radical_XyI_Habs_product_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/501247
Program: Gaussian 16 ES64L-G16RevC.01
Author: Murphy, John: Robertson, Craig: Tyerman, Seb: Nelson, David
Formula: C8H8I
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: -320.927787342 Eh

Spin

S^2

S**2 before annihilation = 0.7792

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4914 -1.1183 1.0788 1.6297

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1188 -62.8436 -60.7442 -5.0398 -2.4526 -1.6177

JOB |

Energies

Energy Value Units
SCF Done: -320.927787342 Eh
Zero-point correction 0.132600 Eh
Thermal correction to Energy 0.147685 Eh
Thermal correction to Enthalpy 0.148962 Eh
Thermal correction to Gibbs Free Energy 0.080281 Eh
Sum of electronic and zero-point Energies -320.795188 Eh
Sum of electronic and thermal Energies -320.780102 Eh
Sum of electronic and thermal Enthalpies -320.778826 Eh
Sum of electronic and thermal Free Energies -320.847506 Eh

Spin

S^2

S**2 before annihilation = 0.7792

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4914 -1.1183 1.0788 1.6297

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1188 -62.8436 -60.7442 -5.0398 -2.4526 -1.6177

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