GENERAL INFO

Title: /R_PhI pMe-PhI
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/43192
Program: Gaussian 16 ES64L-G16RevA.03
Author: Jover Modrego, Jesús
Formula: C7H7I
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: -282.393222240 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7519 0.0004 -0.0312 2.7521

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.9728 -55.8384 -65.2814 -2.2637 0.1047 -0.0317

JOB |

Energies

Energy Value Units
SCF Done: -282.393222240 Eh
Zero-point correction 0.117702 Eh
Thermal correction to Energy 0.125475 Eh
Thermal correction to Enthalpy 0.126419 Eh
Thermal correction to Gibbs Free Energy 0.082866 Eh
Sum of electronic and zero-point Energies -282.275520 Eh
Sum of electronic and thermal Energies -282.267747 Eh
Sum of electronic and thermal Enthalpies -282.266803 Eh
Sum of electronic and thermal Free Energies -282.310356 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7519 0.0004 -0.0312 2.7521

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.9728 -55.8384 -65.2814 -2.2637 0.1047 -0.0317

Report data Creative Commons License
This HTML file Creative Commons License