GENERAL INFO

Title: Pd3OAc6
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/319783
Program: Gaussian 16 EM64L-G16RevC.01
Author: Alves, Erick
Formula: C12H18O12Pd3
Calculation type: Geometry optimization Minimum
Method(s): RM06L
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
Atomic radii SMD-Coulomb.
Solvent Acetonitrile
Eps= 35.688000
Eps(inf)= 1.806874

JOB |

Energies

Energy Value Units
SCF Done: -1753.90608194 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1384 0.5070 0.0248 0.5261

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.7457 -182.0649 -161.3931 0.1514 0.8519 0.1483

JOB |

Energies

Energy Value Units
SCF Done: -1753.90608194 Eh
Zero-point correction 0.312854 Eh
Thermal correction to Energy 0.347558 Eh
Thermal correction to Enthalpy 0.348503 Eh
Thermal correction to Gibbs Free Energy 0.242006 Eh
Sum of electronic and zero-point Energies -1753.593228 Eh
Sum of electronic and thermal Energies -1753.558524 Eh
Sum of electronic and thermal Enthalpies -1753.557579 Eh
Sum of electronic and thermal Free Energies -1753.664076 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1383 0.5070 0.0248 0.5261

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.7457 -182.0648 -161.3931 0.1514 0.8519 0.1483

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