GENERAL INFO

Title: /9h-pme3/9h-pme3-42-p1 9h-pme3-42-p1-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/251
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C16H26OP2Pd
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: -1509.39563329 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1710 -4.0963 -1.0644 5.9422

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.8633 -147.0858 -146.4966 3.4023 -2.9565 -3.1030

JOB |

Energies

Energy Value Units
SCF Done: -1509.39563329 Eh
Zero-point correction 0.369291 Eh
Thermal correction to Energy 0.395870 Eh
Thermal correction to Enthalpy 0.396814 Eh
Thermal correction to Gibbs Free Energy 0.312553 Eh
Sum of electronic and zero-point Energies -1509.026342 Eh
Sum of electronic and thermal Energies -1508.999763 Eh
Sum of electronic and thermal Enthalpies -1508.998819 Eh
Sum of electronic and thermal Free Energies -1509.083080 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1710 -4.0963 -1.0644 5.9422

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.8633 -147.0858 -146.4966 3.4023 -2.9566 -3.1031

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