GENERAL INFO

Title: /1_iodo_m_xylene 1_iodo_m_xylene_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/501219
Program: Gaussian 16 ES64L-G16RevC.01
Author: Murphy, John: Robertson, Craig: Tyerman, Seb: Nelson, David
Formula: C8H9I
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: -321.582734186 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7211 -1.2483 -0.0444 1.4423

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.4473 -70.4792 -73.2884 -5.9986 0.1212 0.0115

JOB |

Energies

Energy Value Units
SCF Done: -321.582734186 Eh
Zero-point correction 0.146268 Eh
Thermal correction to Energy 0.161613 Eh
Thermal correction to Enthalpy 0.162890 Eh
Thermal correction to Gibbs Free Energy 0.094383 Eh
Sum of electronic and zero-point Energies -321.436466 Eh
Sum of electronic and thermal Energies -321.421121 Eh
Sum of electronic and thermal Enthalpies -321.419844 Eh
Sum of electronic and thermal Free Energies -321.488351 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7211 -1.2483 -0.0444 1.4423

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.4473 -70.4792 -73.2884 -5.9986 0.1212 0.0115

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