GENERAL INFO

Title: /R_PhI pCl-PhI
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/43197
Program: Gaussian 16 ES64L-G16RevA.03
Author: Jover Modrego, Jesús
Formula: C6H4ClI
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent n,n-DiMethylFormamide
Eps= 37.219000
Eps(inf)= 2.046330

JOB |

Energies

Energy Value Units
SCF Done: -702.667423493 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6285 -0.0000 0.0003 0.6285

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6476 -59.1361 -70.6210 0.5174 -0.0005 -0.0071

JOB |

Energies

Energy Value Units
SCF Done: -702.667423493 Eh
Zero-point correction 0.080605 Eh
Thermal correction to Energy 0.087706 Eh
Thermal correction to Enthalpy 0.088650 Eh
Thermal correction to Gibbs Free Energy 0.046683 Eh
Sum of electronic and zero-point Energies -702.586819 Eh
Sum of electronic and thermal Energies -702.579717 Eh
Sum of electronic and thermal Enthalpies -702.578773 Eh
Sum of electronic and thermal Free Energies -702.620740 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6285 -0.0000 0.0003 0.6285

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6476 -59.1361 -70.6210 0.5174 -0.0005 -0.0071

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