GENERAL INFO

Title: /R_PhI mCOMe-PhI
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/43214
Program: Gaussian 16 ES64L-G16RevA.03
Author: Jover Modrego, Jesús
Formula: C8H7IO
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: -395.727916334 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3793 3.6148 0.9528 5.0393

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.4756 -75.1455 -74.7179 -1.2075 -0.1321 -0.7899

JOB |

Energies

Energy Value Units
SCF Done: -395.727916334 Eh
Zero-point correction 0.127906 Eh
Thermal correction to Energy 0.137257 Eh
Thermal correction to Enthalpy 0.138201 Eh
Thermal correction to Gibbs Free Energy 0.091101 Eh
Sum of electronic and zero-point Energies -395.600010 Eh
Sum of electronic and thermal Energies -395.590660 Eh
Sum of electronic and thermal Enthalpies -395.589716 Eh
Sum of electronic and thermal Free Energies -395.636815 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3793 3.6148 0.9528 5.0393

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.4756 -75.1455 -74.7179 -1.2075 -0.1321 -0.7899

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