GENERAL INFO

Title: /3y-me4tbuxphos/3y-me4tbuxphos-18-t3-boh3/3y-me4tbuxphos-18-t3-boh3-opt 3y-me4tbuxphos-18-t3-boh3-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3371
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: -2544.49086097 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0014 -0.0870 -2.7901 2.7915

Quadrupole moment

XX YY ZZ XY XZ YZ
-323.9178 -315.9563 -327.0330 -3.5345 5.0639 -2.0385

JOB |

Energies

Energy Value Units
SCF Done: -2544.49086097 Eh
Zero-point correction 0.981174 Eh
Thermal correction to Energy 1.043142 Eh
Thermal correction to Enthalpy 1.044086 Eh
Thermal correction to Gibbs Free Energy 0.885797 Eh
Sum of electronic and zero-point Energies -2543.509687 Eh
Sum of electronic and thermal Energies -2543.447719 Eh
Sum of electronic and thermal Enthalpies -2543.446775 Eh
Sum of electronic and thermal Free Energies -2543.605064 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0014 -0.0870 -2.7901 2.7915

Quadrupole moment

XX YY ZZ XY XZ YZ
-323.9178 -315.9563 -327.0330 -3.5345 5.0639 -2.0385

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