GENERAL INFO

Title: /R_PhI pOMe-PhI
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/43187
Program: Gaussian 16 ES64L-G16RevA.03
Author: Jover Modrego, Jesús
Formula: C7H7IO
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: -357.599557328 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1355 1.2110 -1.0918 3.5341

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.0933 -60.1399 -68.2878 -6.9256 3.6984 -4.4841

JOB |

Energies

Energy Value Units
SCF Done: -357.599557328 Eh
Zero-point correction 0.123121 Eh
Thermal correction to Energy 0.131573 Eh
Thermal correction to Enthalpy 0.132518 Eh
Thermal correction to Gibbs Free Energy 0.087902 Eh
Sum of electronic and zero-point Energies -357.476436 Eh
Sum of electronic and thermal Energies -357.467984 Eh
Sum of electronic and thermal Enthalpies -357.467040 Eh
Sum of electronic and thermal Free Energies -357.511655 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1355 1.2110 -1.0918 3.5341

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.0933 -60.1399 -68.2878 -6.9257 3.6984 -4.4841

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