GENERAL INFO

Title: /R_PhI pOH-PhI
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/43188
Program: Gaussian 16 ES64L-G16RevA.03
Author: Jover Modrego, Jesús
Formula: C6H5IO
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: -318.293323210 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4648 -1.6837 0.2198 2.9931

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.9497 -55.9848 -64.1937 3.5180 -0.6517 -0.7101

JOB |

Energies

Energy Value Units
SCF Done: -318.293323210 Eh
Zero-point correction 0.094261 Eh
Thermal correction to Energy 0.101309 Eh
Thermal correction to Enthalpy 0.102253 Eh
Thermal correction to Gibbs Free Energy 0.061094 Eh
Sum of electronic and zero-point Energies -318.199062 Eh
Sum of electronic and thermal Energies -318.192015 Eh
Sum of electronic and thermal Enthalpies -318.191070 Eh
Sum of electronic and thermal Free Energies -318.232229 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4648 -1.6837 0.2198 2.9931

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.9497 -55.9848 -64.1937 3.5179 -0.6517 -0.7101

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