GENERAL INFO

Title: /9e-pcbu3/9e-pcbu3-00-lpdoh2 9e-pcbu3-00-lpdoh2-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/474
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C24H46O4P2Pd2
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: -2178.72618156 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0751 -0.0005 -0.0279 0.0801

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.7388 -251.2423 -231.7344 -4.7604 -4.8083 -4.0309

JOB |

Energies

Energy Value Units
SCF Done: -2178.72618156 Eh
Zero-point correction 0.652352 Eh
Thermal correction to Energy 0.693255 Eh
Thermal correction to Enthalpy 0.694200 Eh
Thermal correction to Gibbs Free Energy 0.577064 Eh
Sum of electronic and zero-point Energies -2178.073829 Eh
Sum of electronic and thermal Energies -2178.032926 Eh
Sum of electronic and thermal Enthalpies -2178.031982 Eh
Sum of electronic and thermal Free Energies -2178.149118 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0751 -0.0005 -0.0280 0.0801

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.7387 -251.2423 -231.7344 -4.7604 -4.8083 -4.0309

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