GENERAL INFO

Title: /2c-pph3/2c-pph3-09-c3 2c-pph3-09-c3-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2083
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C28H25O2PPd
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: -1699.21177899 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3418 -3.5713 -1.6725 5.1690

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.2943 -189.7744 -201.4558 8.3683 4.6422 -6.1572

JOB |

Energies

Energy Value Units
SCF Done: -1699.21177899 Eh
Zero-point correction 0.438873 Eh
Thermal correction to Energy 0.469391 Eh
Thermal correction to Enthalpy 0.470336 Eh
Thermal correction to Gibbs Free Energy 0.374549 Eh
Sum of electronic and zero-point Energies -1698.772906 Eh
Sum of electronic and thermal Energies -1698.742388 Eh
Sum of electronic and thermal Enthalpies -1698.741443 Eh
Sum of electronic and thermal Free Energies -1698.837230 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3418 -3.5713 -1.6725 5.1690

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.2942 -189.7743 -201.4555 8.3682 4.6423 -6.1573

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