GENERAL INFO

Title: /iodobenzene iodobenzene_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/486191
Program: Gaussian 16 ES64L-G16RevC.01
Author: Murphy, John: Tuttle, Tell: Robertson, Craig: Nelson, David: Clark, Kenneth: Tyerman, Seb: Stewart, Alexander: Evans, Laura: Kennedy, Alan: Kolodziejczak, Krystian
Formula: C6H5I
Calculation type: Geometry optimization Minimum
Method(s): RM062X
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: -242.966925762 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9888 1.7099 -0.0015 1.9752

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.8535 -48.3973 -60.7484 -0.7176 0.0034 -0.0072

JOB |

Energies

Energy Value Units
SCF Done: -242.966925762 Eh
Zero-point correction 0.090658 Eh
Thermal correction to Energy 0.100707 Eh
Thermal correction to Enthalpy 0.101984 Eh
Thermal correction to Gibbs Free Energy 0.044701 Eh
Sum of electronic and zero-point Energies -242.876268 Eh
Sum of electronic and thermal Energies -242.866219 Eh
Sum of electronic and thermal Enthalpies -242.864942 Eh
Sum of electronic and thermal Free Energies -242.922225 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9888 1.7099 -0.0015 1.9752

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.8535 -48.3973 -60.7484 -0.7176 0.0034 -0.0072

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