GENERAL INFO

Title: /sm palladium_acetate_trimer
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/236879
Program: Gaussian 16 ES64L-G16RevA.03
Author: Fernandez, Gilberto
Formula: C12H18O12Pd3
Calculation type: Geometry optimization Minimum
Method(s): RMN15
Temperature 353.000 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

JOB |

Energies

Energy Value Units
SCF Done: -1751.58724154 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0004 0.0042 0.4274 0.4275

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.7940 -185.8185 -167.9845 0.0090 0.0166 -0.0040

JOB |

Energies

Energy Value Units
SCF Done: -1751.58724154 Eh
Zero-point correction 0.317791 Eh
Thermal correction to Energy 0.362279 Eh
Thermal correction to Enthalpy 0.363397 Eh
Thermal correction to Gibbs Free Energy 0.227358 Eh
Sum of electronic and zero-point Energies -1751.269451 Eh
Sum of electronic and thermal Energies -1751.224962 Eh
Sum of electronic and thermal Enthalpies -1751.223845 Eh
Sum of electronic and thermal Free Energies -1751.359884 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0004 0.0042 0.4274 0.4275

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.7940 -185.8185 -167.9845 0.0090 0.0166 -0.0039

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