GENERAL INFO

Title: /3y-me4tbuxphos/3y-me4tbuxphos-84-t3-boh3h2o/3y-me4tbuxphos-84-t3-boh3h2o-opt 3y-me4tbuxphos-84-t3-boh3h2o
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3289
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: -2620.79824432 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4808 -1.0921 -5.0562 5.1951

Quadrupole moment

XX YY ZZ XY XZ YZ
-330.2119 -323.8793 -338.1849 -2.5387 9.1597 -11.2097

JOB |

Energies

Energy Value Units
SCF Done: -2620.79824432 Eh
Zero-point correction 1.006565 Eh
Thermal correction to Energy 1.070808 Eh
Thermal correction to Enthalpy 1.071752 Eh
Thermal correction to Gibbs Free Energy 0.909415 Eh
Sum of electronic and zero-point Energies -2619.791679 Eh
Sum of electronic and thermal Energies -2619.727436 Eh
Sum of electronic and thermal Enthalpies -2619.726492 Eh
Sum of electronic and thermal Free Energies -2619.888830 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4809 -1.0922 -5.0562 5.1951

Quadrupole moment

XX YY ZZ XY XZ YZ
-330.2107 -323.8792 -338.1847 -2.5385 9.1597 -11.2100

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