GENERAL INFO

Title: /3p-me4tbuxphos/3p-me4tbuxphos-67-t3ob-2h2o 3p-me4tbuxphos-67-t3ob-2h2o-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2195
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C33H60BO6PPd
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: -2235.66805512 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4735 -2.2180 -0.0595 4.9935

Quadrupole moment

XX YY ZZ XY XZ YZ
-269.1683 -277.4571 -278.9653 2.1411 7.3364 -1.5321

JOB |

Energies

Energy Value Units
SCF Done: -2235.66805512 Eh
Zero-point correction 0.860874 Eh
Thermal correction to Energy 0.915392 Eh
Thermal correction to Enthalpy 0.916336 Eh
Thermal correction to Gibbs Free Energy 0.777495 Eh
Sum of electronic and zero-point Energies -2234.807181 Eh
Sum of electronic and thermal Energies -2234.752663 Eh
Sum of electronic and thermal Enthalpies -2234.751719 Eh
Sum of electronic and thermal Free Energies -2234.890560 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4735 -2.2180 -0.0595 4.9935

Quadrupole moment

XX YY ZZ XY XZ YZ
-269.1682 -277.4571 -278.9653 2.1410 7.3364 -1.5321

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