GENERAL INFO

Title: /3y-me4tbuxphos/3y-me4tbuxphos-78-t6ob/3y-me4tbuxphos-78-t6ob-opt 3y-me4tbuxphos-78-t6ob-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3303
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C33H58BO5PPd
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: -2159.36329242 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9687 -3.0105 -1.5344 5.2123

Quadrupole moment

XX YY ZZ XY XZ YZ
-258.5537 -274.1834 -273.4194 -2.6145 -3.9110 -6.0689

JOB |

Energies

Energy Value Units
SCF Done: -2159.36329242 Eh
Zero-point correction 0.837826 Eh
Thermal correction to Energy 0.889681 Eh
Thermal correction to Enthalpy 0.890625 Eh
Thermal correction to Gibbs Free Energy 0.758714 Eh
Sum of electronic and zero-point Energies -2158.525467 Eh
Sum of electronic and thermal Energies -2158.473612 Eh
Sum of electronic and thermal Enthalpies -2158.472668 Eh
Sum of electronic and thermal Free Energies -2158.604578 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9687 -3.0105 -1.5344 5.2123

Quadrupole moment

XX YY ZZ XY XZ YZ
-258.5540 -274.1835 -273.4194 -2.6144 -3.9109 -6.0689

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