GENERAL INFO

Title: /R_PhI mCl-PhI
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/43216
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: -702.667251259 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5932 2.1843 0.3219 2.2862

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0218 -62.3547 -70.4733 -3.9161 -0.6160 1.0535

JOB |

Energies

Energy Value Units
SCF Done: -702.667251259 Eh
Zero-point correction 0.080616 Eh
Thermal correction to Energy 0.087699 Eh
Thermal correction to Enthalpy 0.088643 Eh
Thermal correction to Gibbs Free Energy 0.046664 Eh
Sum of electronic and zero-point Energies -702.586635 Eh
Sum of electronic and thermal Energies -702.579553 Eh
Sum of electronic and thermal Enthalpies -702.578608 Eh
Sum of electronic and thermal Free Energies -702.620588 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5932 2.1843 0.3219 2.2862

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0218 -62.3547 -70.4733 -3.9161 -0.6160 1.0535

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