GENERAL INFO

Title: /base-reactants/base-reactants-pd/base-reactants-pd-opt base-reactants-pd-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2691
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: Pd
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: -127.847512488 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 -0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-18.3052 -18.3052 -18.3052 -0.0000 -0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -127.847512488 Eh
Zero-point correction 0.000000 Eh
Thermal correction to Energy 0.001416 Eh
Thermal correction to Enthalpy 0.002360 Eh
Thermal correction to Gibbs Free Energy -0.016592 Eh
Sum of electronic and zero-point Energies -127.847512 Eh
Sum of electronic and thermal Energies -127.846096 Eh
Sum of electronic and thermal Enthalpies -127.845152 Eh
Sum of electronic and thermal Free Energies -127.864105 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 -0.0000 -0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-18.3052 -18.3052 -18.3052 -0.0000 -0.0000 -0.0000

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