GENERAL INFO

Title: /9d-mejohnphos/9d-mejohnphos-00-lpdoh2 9d-mejohnphos-00-lpdoh2-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/531
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C28H34O4P2Pd2
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: -2323.88074292 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0102 -0.6118 -1.5298 1.6476

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.9723 -244.9237 -252.6925 -3.6214 1.9668 -0.4479

JOB |

Energies

Energy Value Units
SCF Done: -2323.88074292 Eh
Zero-point correction 0.540698 Eh
Thermal correction to Energy 0.581743 Eh
Thermal correction to Enthalpy 0.582687 Eh
Thermal correction to Gibbs Free Energy 0.466075 Eh
Sum of electronic and zero-point Energies -2323.340045 Eh
Sum of electronic and thermal Energies -2323.299000 Eh
Sum of electronic and thermal Enthalpies -2323.298056 Eh
Sum of electronic and thermal Free Energies -2323.414668 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0102 -0.6117 -1.5298 1.6476

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.9723 -244.9239 -252.6926 -3.6214 1.9668 -0.4480

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