GENERAL INFO

Title: /base-reactants/base-reactants-pd2oac4 base-reactants-pd2oac4-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/186
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C8H12O8Pd2
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: -1168.24677984 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0410 -0.1396 0.1761 0.2285

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.1256 -117.9652 -111.5580 11.6468 4.5284 -1.6555

JOB |

Energies

Energy Value Units
SCF Done: -1168.24677984 Eh
Zero-point correction 0.202728 Eh
Thermal correction to Energy 0.225197 Eh
Thermal correction to Enthalpy 0.226141 Eh
Thermal correction to Gibbs Free Energy 0.148179 Eh
Sum of electronic and zero-point Energies -1168.044052 Eh
Sum of electronic and thermal Energies -1168.021583 Eh
Sum of electronic and thermal Enthalpies -1168.020639 Eh
Sum of electronic and thermal Free Energies -1168.098600 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0410 -0.1396 0.1761 0.2285

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.1256 -117.9652 -111.5580 11.6468 4.5284 -1.6555

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