GENERAL INFO

Title: /3y-me4tbuxphos/3y-me4tbuxphos-06-c2-h2o/3y-me4tbuxphos-06-c2-h2o-opt 3y-me4tbuxphos-06-c2-h2o-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3395
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: -2544.53055863 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8851 6.1879 -0.0815 6.8279

Quadrupole moment

XX YY ZZ XY XZ YZ
-323.5572 -330.6715 -321.3180 2.9955 -4.8330 3.5176

JOB |

Energies

Energy Value Units
SCF Done: -2544.53055863 Eh
Zero-point correction 0.983955 Eh
Thermal correction to Energy 1.044352 Eh
Thermal correction to Enthalpy 1.045296 Eh
Thermal correction to Gibbs Free Energy 0.893736 Eh
Sum of electronic and zero-point Energies -2543.546603 Eh
Sum of electronic and thermal Energies -2543.486207 Eh
Sum of electronic and thermal Enthalpies -2543.485263 Eh
Sum of electronic and thermal Free Energies -2543.636823 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8851 6.1879 -0.0816 6.8279

Quadrupole moment

XX YY ZZ XY XZ YZ
-323.5575 -330.6717 -321.3181 2.9956 -4.8329 3.5176

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