GENERAL INFO

Title: /9g-pet3/9g-pet3-19-t3 9g-pet3-19-t3-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/323
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C16H25O2PPd
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: -1242.75068163 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6916 -0.9818 -2.8149 4.0165

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.7774 -140.2194 -141.5846 -1.3779 -0.5580 0.2999

JOB |

Energies

Energy Value Units
SCF Done: -1242.75068163 Eh
Zero-point correction 0.365675 Eh
Thermal correction to Energy 0.391324 Eh
Thermal correction to Enthalpy 0.392268 Eh
Thermal correction to Gibbs Free Energy 0.308573 Eh
Sum of electronic and zero-point Energies -1242.385007 Eh
Sum of electronic and thermal Energies -1242.359357 Eh
Sum of electronic and thermal Enthalpies -1242.358413 Eh
Sum of electronic and thermal Free Energies -1242.442109 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6916 -0.9818 -2.8149 4.0165

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.7777 -140.2194 -141.5847 -1.3779 -0.5580 0.2999

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