GENERAL INFO

Title: /3h-ptbu3/3h-ptbu3-46-ub-ref/3h-ptbu3-46-ub-ref-opt 3h-ptbu3-46-ub-ref-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4615
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C24H58O4P2Pd2
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: -2186.01768979 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9471 5.0499 1.2270 5.2824

Quadrupole moment

XX YY ZZ XY XZ YZ
-229.2456 -254.5413 -248.9272 2.1538 -0.7860 -4.1214

JOB |

Energies

Energy Value Units
SCF Done: -2186.01768979 Eh
Zero-point correction 0.774524 Eh
Thermal correction to Energy 0.822941 Eh
Thermal correction to Enthalpy 0.823886 Eh
Thermal correction to Gibbs Free Energy 0.699854 Eh
Sum of electronic and zero-point Energies -2185.243166 Eh
Sum of electronic and thermal Energies -2185.194748 Eh
Sum of electronic and thermal Enthalpies -2185.193804 Eh
Sum of electronic and thermal Free Energies -2185.317836 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9471 5.0499 1.2270 5.2824

Quadrupole moment

XX YY ZZ XY XZ YZ
-229.2457 -254.5413 -248.9272 2.1538 -0.7860 -4.1214

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