GENERAL INFO

Title: /Pd/BS1/PMe3 A4
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/69048
Program: Gaussian 09 ES64L-G09RevD.01
Author: Jover Modrego, Jesús
Formula: C15H19PPd
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: -1052.36053965 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4116 -1.4848 -0.2153 6.5848

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6805 -120.7145 -117.4228 -0.6012 0.9453 3.1089

JOB |

Energies

Energy Value Units
SCF Done: -1052.36053965 Eh
Zero-point correction 0.295429 Eh
Thermal correction to Energy 0.314991 Eh
Thermal correction to Enthalpy 0.315935 Eh
Thermal correction to Gibbs Free Energy 0.244733 Eh
Sum of electronic and zero-point Energies -1052.065110 Eh
Sum of electronic and thermal Energies -1052.045549 Eh
Sum of electronic and thermal Enthalpies -1052.044604 Eh
Sum of electronic and thermal Free Energies -1052.115806 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4116 -1.4848 -0.2153 6.5848

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6805 -120.7145 -117.4228 -0.6012 0.9453 3.1089

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