GENERAL INFO

Title: /3y-me4tbuxphos/3y-me4tbuxphos-01-rxt/3y-me4tbuxphos-01-rxt-opt 3y-me4tbuxphos-01-rxt-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3405
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: -2468.19100753 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7523 -4.0684 1.3760 6.4054

Quadrupole moment

XX YY ZZ XY XZ YZ
-308.7643 -326.5022 -321.9030 0.2715 13.1954 0.5143

JOB |

Energies

Energy Value Units
SCF Done: -2468.19100753 Eh
Zero-point correction 0.958088 Eh
Thermal correction to Energy 1.016320 Eh
Thermal correction to Enthalpy 1.017264 Eh
Thermal correction to Gibbs Free Energy 0.871239 Eh
Sum of electronic and zero-point Energies -2467.232919 Eh
Sum of electronic and thermal Energies -2467.174687 Eh
Sum of electronic and thermal Enthalpies -2467.173743 Eh
Sum of electronic and thermal Free Energies -2467.319769 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7522 -4.0684 1.3759 6.4054

Quadrupole moment

XX YY ZZ XY XZ YZ
-308.7641 -326.5023 -321.9031 0.2714 13.1955 0.5144

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