GENERAL INFO

Title: /9h-pme3/9h-pme3-44-ts-t3-p1 9h-pme3-44-ts-t3-p1-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2102
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C16H28O2P2Pd
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 298.150 K
Pressure 1.00000 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -1585.64456941 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2175 -2.5941 2.0356 4.6071

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.3208 -152.5185 -158.1507 -0.9994 -0.4689 1.7192

JOB |

Energies

Energy Value Units
SCF Done: -1585.64456941 Eh
Zero-point correction 0.390535 Eh
Thermal correction to Energy 0.420306 Eh
Thermal correction to Enthalpy 0.421250 Eh
Thermal correction to Gibbs Free Energy 0.328796 Eh
Sum of electronic and zero-point Energies -1585.254034 Eh
Sum of electronic and thermal Energies -1585.224263 Eh
Sum of electronic and thermal Enthalpies -1585.223319 Eh
Sum of electronic and thermal Free Energies -1585.315773 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2175 -2.5941 2.0356 4.6071

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.3208 -152.5186 -158.1507 -0.9994 -0.4689 1.7192

JOB |

Energies

Energy Value Units
SCF Done: -1585.64462879 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8826 -2.6081 2.4873 4.6150

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.2550 -152.6459 -158.7051 -0.7205 -1.4399 1.5623

JOB |

Energies

Energy Value Units
SCF Done: -1585.64462879 Eh
Zero-point correction 0.390764 Eh
Thermal correction to Energy 0.420427 Eh
Thermal correction to Enthalpy 0.421371 Eh
Thermal correction to Gibbs Free Energy 0.329664 Eh
Sum of electronic and zero-point Energies -1585.253865 Eh
Sum of electronic and thermal Energies -1585.224202 Eh
Sum of electronic and thermal Enthalpies -1585.223258 Eh
Sum of electronic and thermal Free Energies -1585.314965 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8826 -2.6081 2.4874 4.6150

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.2549 -152.6458 -158.7050 -0.7205 -1.4399 1.5623

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