GENERAL INFO

Title: /R_PhI mmOMe-PhI
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/43207
Program: Gaussian 16 ES64L-G16RevA.03
Author: Jover Modrego, Jesús
Formula: C8H9IO2
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: -472.126221323 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9384 0.3331 -0.6596 5.9842

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3531 -75.2254 -81.3492 -5.6534 2.2612 -0.8539

JOB |

Energies

Energy Value Units
SCF Done: -472.126221323 Eh
Zero-point correction 0.155835 Eh
Thermal correction to Energy 0.166871 Eh
Thermal correction to Enthalpy 0.167816 Eh
Thermal correction to Gibbs Free Energy 0.117346 Eh
Sum of electronic and zero-point Energies -471.970386 Eh
Sum of electronic and thermal Energies -471.959350 Eh
Sum of electronic and thermal Enthalpies -471.958406 Eh
Sum of electronic and thermal Free Energies -472.008875 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9384 0.3331 -0.6596 5.9842

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3532 -75.2254 -81.3492 -5.6534 2.2612 -0.8539

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