GENERAL INFO

Title: /3d-pcpt3/3d-pcpt3-19-t3/3d-pcpt3-19-t3-opt 3d-pcpt3-19-t3-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4927
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C25H37O2PPd
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: -1592.25558912 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9743 -2.8604 1.6495 4.4440

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.2987 -191.9431 -201.6724 -1.1749 -2.8041 -2.6550

JOB |

Energies

Energy Value Units
SCF Done: -1592.25558912 Eh
Zero-point correction 0.556309 Eh
Thermal correction to Energy 0.588295 Eh
Thermal correction to Enthalpy 0.589239 Eh
Thermal correction to Gibbs Free Energy 0.490608 Eh
Sum of electronic and zero-point Energies -1591.699280 Eh
Sum of electronic and thermal Energies -1591.667295 Eh
Sum of electronic and thermal Enthalpies -1591.666350 Eh
Sum of electronic and thermal Free Energies -1591.764981 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9743 -2.8605 1.6495 4.4441

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.2986 -191.9432 -201.6724 -1.1746 -2.8041 -2.6550

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