GENERAL INFO

Title: /3y-me4tbuxphos/3y-me4tbuxphos-59-t2-2h2o/3y-me4tbuxphos-59-t2-2h2o-opt 3y-me4tbuxphos-59-t2-2h2o-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3341
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C43H68BO6PPd
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: -2620.82184859 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2710 0.5097 -0.8220 4.3792

Quadrupole moment

XX YY ZZ XY XZ YZ
-318.2132 -331.3224 -337.2295 1.0138 -5.6290 3.0816

JOB |

Energies

Energy Value Units
SCF Done: -2620.82184859 Eh
Zero-point correction 1.008110 Eh
Thermal correction to Energy 1.071082 Eh
Thermal correction to Enthalpy 1.072027 Eh
Thermal correction to Gibbs Free Energy 0.917195 Eh
Sum of electronic and zero-point Energies -2619.813739 Eh
Sum of electronic and thermal Energies -2619.750766 Eh
Sum of electronic and thermal Enthalpies -2619.749822 Eh
Sum of electronic and thermal Free Energies -2619.904653 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2710 0.5097 -0.8220 4.3791

Quadrupole moment

XX YY ZZ XY XZ YZ
-318.2120 -331.3221 -337.2293 1.0141 -5.6290 3.0816

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