GENERAL INFO

Title: /Pd/BS1/PCF3_3 A3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/69063
Program: Gaussian 09 ES64L-G09RevD.01
Author: Jover Modrego, Jesús
Formula: C15H13BF9O3PPd
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: -2197.95775183 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9743 2.2333 -0.9556 3.8402

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.1129 -178.5213 -182.1200 2.0645 -7.5371 -0.9989

JOB |

Energies

Energy Value Units
SCF Done: -2197.95775183 Eh
Zero-point correction 0.276318 Eh
Thermal correction to Energy 0.307249 Eh
Thermal correction to Enthalpy 0.308193 Eh
Thermal correction to Gibbs Free Energy 0.209259 Eh
Sum of electronic and zero-point Energies -2197.681433 Eh
Sum of electronic and thermal Energies -2197.650503 Eh
Sum of electronic and thermal Enthalpies -2197.649558 Eh
Sum of electronic and thermal Free Energies -2197.748492 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9743 2.2333 -0.9556 3.8402

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.1129 -178.5213 -182.1200 2.0645 -7.5371 -0.9989

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