GENERAL INFO

Title: /Pd/BS1/PCF3_3 A5
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/69058
Program: Gaussian 09 ES64L-G09RevD.01
Author: Jover Modrego, Jesús
Formula: C15H10F9PPd
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: -1945.52911656 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0315 0.9088 -0.1276 4.1346

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.8423 -151.5453 -156.8692 18.7030 12.4590 -2.4424

JOB |

Energies

Energy Value Units
SCF Done: -1945.52911656 Eh
Zero-point correction 0.228246 Eh
Thermal correction to Energy 0.253879 Eh
Thermal correction to Enthalpy 0.254823 Eh
Thermal correction to Gibbs Free Energy 0.167099 Eh
Sum of electronic and zero-point Energies -1945.300870 Eh
Sum of electronic and thermal Energies -1945.275237 Eh
Sum of electronic and thermal Enthalpies -1945.274293 Eh
Sum of electronic and thermal Free Energies -1945.362018 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0315 0.9089 -0.1275 4.1346

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.8422 -151.5451 -156.8690 18.7031 12.4591 -2.4423

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