GENERAL INFO

Title: /9h-pme3/9h-pme3-43-t3-lig 9h-pme3-43-t3-lig-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/249
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C16H28O2P2Pd
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: -1585.65763272 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9517 1.9244 -3.3772 4.8807

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.4725 -150.5802 -157.9775 0.4107 -4.7407 -0.6413

JOB |

Energies

Energy Value Units
SCF Done: -1585.65763272 Eh
Zero-point correction 0.392479 Eh
Thermal correction to Energy 0.422079 Eh
Thermal correction to Enthalpy 0.423023 Eh
Thermal correction to Gibbs Free Energy 0.330151 Eh
Sum of electronic and zero-point Energies -1585.265154 Eh
Sum of electronic and thermal Energies -1585.235554 Eh
Sum of electronic and thermal Enthalpies -1585.234609 Eh
Sum of electronic and thermal Free Energies -1585.327482 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9517 1.9243 -3.3772 4.8807

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.4728 -150.5802 -157.9775 0.4106 -4.7407 -0.6413

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