GENERAL INFO

Title: /3y-me4tbuxphos/3y-me4tbuxphos-15-t2/3y-me4tbuxphos-15-t2-opt 3y-me4tbuxphos-15-t2-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3377
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C43H64BO4PPd
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: -2468.20589648 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7171 -2.4783 2.5904 5.1642

Quadrupole moment

XX YY ZZ XY XZ YZ
-306.3024 -320.5337 -327.5803 -3.7727 1.3444 4.0357

JOB |

Energies

Energy Value Units
SCF Done: -2468.20589648 Eh
Zero-point correction 0.957309 Eh
Thermal correction to Energy 1.016323 Eh
Thermal correction to Enthalpy 1.017267 Eh
Thermal correction to Gibbs Free Energy 0.868227 Eh
Sum of electronic and zero-point Energies -2467.248587 Eh
Sum of electronic and thermal Energies -2467.189574 Eh
Sum of electronic and thermal Enthalpies -2467.188630 Eh
Sum of electronic and thermal Free Energies -2467.337670 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7171 -2.4783 2.5904 5.1642

Quadrupole moment

XX YY ZZ XY XZ YZ
-306.3022 -320.5335 -327.5803 -3.7728 1.3443 4.0356

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