GENERAL INFO

Title: /3p-me4tbuxphos/3p-me4tbuxphos-24-t5 3p-me4tbuxphos-24-t5-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2212
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C43H66BO5PPd
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: -2544.49123975 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3743 -1.5399 2.3661 4.3995

Quadrupole moment

XX YY ZZ XY XZ YZ
-310.4348 -327.0860 -330.4676 11.3603 -6.4742 7.4934

JOB |

Energies

Energy Value Units
SCF Done: -2544.49183979 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4317 -1.6666 2.3967 4.5054

Quadrupole moment

XX YY ZZ XY XZ YZ
-310.7254 -327.0281 -330.9051 11.7979 -6.8112 7.7914

JOB |

Energies

Energy Value Units
SCF Done: -2544.49183979 Eh
Zero-point correction 0.981020 Eh
Thermal correction to Energy 1.043153 Eh
Thermal correction to Enthalpy 1.044097 Eh
Thermal correction to Gibbs Free Energy 0.888814 Eh
Sum of electronic and zero-point Energies -2543.510819 Eh
Sum of electronic and thermal Energies -2543.448687 Eh
Sum of electronic and thermal Enthalpies -2543.447743 Eh
Sum of electronic and thermal Free Energies -2543.603025 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4317 -1.6666 2.3966 4.5053

Quadrupole moment

XX YY ZZ XY XZ YZ
-310.7256 -327.0281 -330.9051 11.7982 -6.8109 7.7915

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