GENERAL INFO

Title: /9h-pme3/9h-pme3-39-t2-lig 9h-pme3-39-t2-lig-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/257
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C16H29BO4P2Pd
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: -1761.40699657 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2634 1.8037 -2.9036 4.7259

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.9967 -165.0326 -171.6681 3.3132 -6.1279 1.0682

JOB |

Energies

Energy Value Units
SCF Done: -1761.40699657 Eh
Zero-point correction 0.416144 Eh
Thermal correction to Energy 0.449232 Eh
Thermal correction to Enthalpy 0.450176 Eh
Thermal correction to Gibbs Free Energy 0.348708 Eh
Sum of electronic and zero-point Energies -1760.990852 Eh
Sum of electronic and thermal Energies -1760.957765 Eh
Sum of electronic and thermal Enthalpies -1760.956820 Eh
Sum of electronic and thermal Free Energies -1761.058289 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2634 1.8037 -2.9036 4.7259

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.9967 -165.0326 -171.6681 3.3132 -6.1279 1.0682

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