GENERAL INFO

Title: /Pd/BS1/PCF3_3 A1
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/69060
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: -4285.26641860 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9957 0.0874 1.7561 4.3655

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.8056 -144.6322 -138.5683 12.8899 15.7702 9.8749

JOB |

Energies

Energy Value Units
SCF Done: -4285.26641860 Eh
Zero-point correction 0.136669 Eh
Thermal correction to Energy 0.159239 Eh
Thermal correction to Enthalpy 0.160183 Eh
Thermal correction to Gibbs Free Energy 0.077475 Eh
Sum of electronic and zero-point Energies -4285.129749 Eh
Sum of electronic and thermal Energies -4285.107180 Eh
Sum of electronic and thermal Enthalpies -4285.106236 Eh
Sum of electronic and thermal Free Energies -4285.188943 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9957 0.0874 1.7561 4.3655

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.8056 -144.6322 -138.5683 12.8899 15.7702 9.8749

Report data Creative Commons License
This HTML file Creative Commons License