GENERAL INFO

Title: /Pd/BS1/PCF3_3 A2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/69062
Program: Gaussian 09 ES64L-G09RevD.01
Author: Jover Modrego, Jesús
Formula: C9H5BrF9PPd
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 (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent 1,4-Dioxane
Eps= 2.209900
Eps(inf)= 2.023222

JOB |

Energies

Energy Value Units
SCF Done: -4285.27854089 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6456 1.9391 0.7421 6.0152

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.2602 -133.9336 -142.6354 -1.7222 2.8950 0.6897

JOB |

Energies

Energy Value Units
SCF Done: -4285.27854089 Eh
Zero-point correction 0.136345 Eh
Thermal correction to Energy 0.159071 Eh
Thermal correction to Enthalpy 0.160015 Eh
Thermal correction to Gibbs Free Energy 0.078461 Eh
Sum of electronic and zero-point Energies -4285.142196 Eh
Sum of electronic and thermal Energies -4285.119470 Eh
Sum of electronic and thermal Enthalpies -4285.118526 Eh
Sum of electronic and thermal Free Energies -4285.200080 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6456 1.9391 0.7421 6.0152

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.2602 -133.9337 -142.6354 -1.7222 2.8950 0.6897

Report data Creative Commons License
This HTML file Creative Commons License