GENERAL INFO

Title: Pd2OAc4
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/584
Program: Gaussian 09 EM64L-G09RevD.01
Author: Jover Modrego, Jesús
Formula: C 8 H 12 O 8 Pd 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1168.90110807 Eh

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3892 -0.4845 1.0841 1.2496

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.1778 -116.7762 -129.5347 -1.5491 -0.3029 0.1800

JOB |

Energies

Energy Value Units
SCF Done: -1168.90110807 Eh
Zero-point correction 0.201653 Eh
Thermal correction to Energy 0.224405 Eh
Thermal correction to Enthalpy 0.225350 Eh
Thermal correction to Gibbs Free Energy 0.147535 Eh
Sum of electronic and zero-point Energies -1168.699455 Eh
Sum of electronic and thermal Energies -1168.676703 Eh
Sum of electronic and thermal Enthalpies -1168.675758 Eh
Sum of electronic and thermal Free Energies -1168.753573 Eh

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8233 0.2150 0.0031 1.8359

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6034 -130.3794 -129.9470 -1.0083 -0.0134 -0.0491

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