GENERAL INFO

Title: /R_PhI PhI
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/43193
Program: Gaussian 16 ES64L-G16RevA.03
Author: Jover Modrego, Jesús
Formula: C6H5I
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: -243.072737548 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1605 0.0001 -0.0008 2.1605

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.9478 -49.0485 -59.1157 -1.7766 0.0012 -0.0071

JOB |

Energies

Energy Value Units
SCF Done: -243.072737548 Eh
Zero-point correction 0.090270 Eh
Thermal correction to Energy 0.096150 Eh
Thermal correction to Enthalpy 0.097094 Eh
Thermal correction to Gibbs Free Energy 0.058520 Eh
Sum of electronic and zero-point Energies -242.982467 Eh
Sum of electronic and thermal Energies -242.976588 Eh
Sum of electronic and thermal Enthalpies -242.975643 Eh
Sum of electronic and thermal Free Energies -243.014218 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1605 0.0001 -0.0008 2.1605

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.9478 -49.0484 -59.1157 -1.7766 0.0012 -0.0071

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