GENERAL INFO

Title: /base-reactants/base-reactants-pd4oac8/base-reactants-pd4oac8-opt base-reactants-pd4oac8-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2693
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C16H24O16Pd4
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: -2336.51539636 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0069 -0.0068 -0.0074 0.0121

Quadrupole moment

XX YY ZZ XY XZ YZ
-239.5632 -248.6792 -231.7517 -9.4854 0.3578 0.8375

JOB |

Energies

Energy Value Units
SCF Done: -2336.51539636 Eh
Zero-point correction 0.406380 Eh
Thermal correction to Energy 0.453622 Eh
Thermal correction to Enthalpy 0.454566 Eh
Thermal correction to Gibbs Free Energy 0.318869 Eh
Sum of electronic and zero-point Energies -2336.109017 Eh
Sum of electronic and thermal Energies -2336.061775 Eh
Sum of electronic and thermal Enthalpies -2336.060830 Eh
Sum of electronic and thermal Free Energies -2336.196528 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0069 -0.0068 -0.0073 0.0121

Quadrupole moment

XX YY ZZ XY XZ YZ
-239.5631 -248.6793 -231.7517 -9.4853 0.3577 0.8375

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