GENERAL INFO

Title: /base-reactants/base-reactants-pd3oac6 base-reactants-pd3oac6-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/184
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C12H18O12Pd3
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

JOB |

Energies

Energy Value Units
SCF Done: -1752.41098526 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0204 -0.0053 0.4162 0.4168

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.1970 -187.2389 -167.0573 -0.0019 0.5286 -0.1648

JOB |

Energies

Energy Value Units
SCF Done: -1752.41098526 Eh
Zero-point correction 0.305021 Eh
Thermal correction to Energy 0.340078 Eh
Thermal correction to Enthalpy 0.341023 Eh
Thermal correction to Gibbs Free Energy 0.233002 Eh
Sum of electronic and zero-point Energies -1752.105965 Eh
Sum of electronic and thermal Energies -1752.070907 Eh
Sum of electronic and thermal Enthalpies -1752.069963 Eh
Sum of electronic and thermal Free Energies -1752.177983 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0204 -0.0052 0.4163 0.4168

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.1969 -187.2390 -167.0573 -0.0019 0.5286 -0.1648

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