GENERAL INFO

Title: /R_PhI mMe-PhI
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/43211
Program: Gaussian 16 ES64L-G16RevA.03
Author: Jover Modrego, Jesús
Formula: C7H7I
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: -282.393311895 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4355 0.5049 0.0196 2.4873

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.9156 -53.8152 -65.2739 -2.4242 -0.0445 0.0350

JOB |

Energies

Energy Value Units
SCF Done: -282.393311895 Eh
Zero-point correction 0.117817 Eh
Thermal correction to Energy 0.125526 Eh
Thermal correction to Enthalpy 0.126470 Eh
Thermal correction to Gibbs Free Energy 0.083293 Eh
Sum of electronic and zero-point Energies -282.275495 Eh
Sum of electronic and thermal Energies -282.267786 Eh
Sum of electronic and thermal Enthalpies -282.266842 Eh
Sum of electronic and thermal Free Energies -282.310019 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4355 0.5049 0.0196 2.4874

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.9156 -53.8152 -65.2739 -2.4243 -0.0445 0.0350

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