GENERAL INFO

Title: /9f-pcpr3/9f-pcpr3-09-c3 9f-pcpr3-09-c3-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/402
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C19H25O2PPd
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: -1356.79651418 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6274 0.2950 3.2249 4.8626

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.5785 -149.6578 -162.8729 3.1519 -0.9412 1.6819

JOB |

Energies

Energy Value Units
SCF Done: -1356.79651418 Eh
Zero-point correction 0.382799 Eh
Thermal correction to Energy 0.408426 Eh
Thermal correction to Enthalpy 0.409370 Eh
Thermal correction to Gibbs Free Energy 0.325672 Eh
Sum of electronic and zero-point Energies -1356.413715 Eh
Sum of electronic and thermal Energies -1356.388088 Eh
Sum of electronic and thermal Enthalpies -1356.387144 Eh
Sum of electronic and thermal Free Energies -1356.470842 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6273 0.2950 3.2249 4.8626

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.5781 -149.6579 -162.8728 3.1519 -0.9414 1.6819

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