GENERAL INFO

Title: Pd3OAc6
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322273
Program: Gaussian 16 EM64L-G16RevC.01
Author: Oliveira, Daniel
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 2-Methyl-1-Propanol
Eps= 16.777000
Eps(inf)= 1.947420

JOB |

Energies

Energy Value Units
SCF Done: -1753.91283451 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4930 -0.2407 -0.0102 0.5487

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.5958 -183.0999 -161.7397 0.2107 -0.5300 -0.7807

JOB |

Energies

Energy Value Units
SCF Done: -1753.91283451 Eh
Zero-point correction 0.312500 Eh
Thermal correction to Energy 0.347273 Eh
Thermal correction to Enthalpy 0.348218 Eh
Thermal correction to Gibbs Free Energy 0.241229 Eh
Sum of electronic and zero-point Energies -1753.600335 Eh
Sum of electronic and thermal Energies -1753.565561 Eh
Sum of electronic and thermal Enthalpies -1753.564617 Eh
Sum of electronic and thermal Free Energies -1753.671606 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4930 -0.2407 -0.0102 0.5487

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.5957 -183.0999 -161.7397 0.2107 -0.5299 -0.7807

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