GENERAL INFO

Title: /3w-tbuxphos/3w-tbuxphos-18-t3-boh3/3w-tbuxphos-18-t3-boh3-opt 3w-tbuxphos-18-t3-boh3-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3621
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C39H58BO5PPd
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: -2387.60349032 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0296 7.0268 0.0731 8.1006

Quadrupole moment

XX YY ZZ XY XZ YZ
-284.0648 -323.6148 -305.4856 -16.5266 2.4383 5.9197

JOB |

Energies

Energy Value Units
SCF Done: -2387.60349032 Eh
Zero-point correction 0.875359 Eh
Thermal correction to Energy 0.930243 Eh
Thermal correction to Enthalpy 0.931187 Eh
Thermal correction to Gibbs Free Energy 0.790043 Eh
Sum of electronic and zero-point Energies -2386.728132 Eh
Sum of electronic and thermal Energies -2386.673248 Eh
Sum of electronic and thermal Enthalpies -2386.672304 Eh
Sum of electronic and thermal Free Energies -2386.813447 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0296 7.0268 0.0731 8.1006

Quadrupole moment

XX YY ZZ XY XZ YZ
-284.0653 -323.6149 -305.4856 -16.5266 2.4383 5.9196

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