GENERAL INFO

Title: /R_PhI ptBu-PhI
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/43186
Program: Gaussian 16 ES64L-G16RevA.03
Author: Jover Modrego, Jesús
Formula: C10H13I
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: -400.341776899 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8432 0.0285 -0.0011 2.8434

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5062 -75.6876 -85.2168 -2.5864 0.0019 -0.0203

JOB |

Energies

Energy Value Units
SCF Done: -400.341776899 Eh
Zero-point correction 0.203661 Eh
Thermal correction to Energy 0.214890 Eh
Thermal correction to Enthalpy 0.215834 Eh
Thermal correction to Gibbs Free Energy 0.165427 Eh
Sum of electronic and zero-point Energies -400.138116 Eh
Sum of electronic and thermal Energies -400.126887 Eh
Sum of electronic and thermal Enthalpies -400.125943 Eh
Sum of electronic and thermal Free Energies -400.176350 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8432 0.0285 -0.0011 2.8434

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5062 -75.6876 -85.2168 -2.5864 0.0019 -0.0203

Report data Creative Commons License
This HTML file Creative Commons License