GENERAL INFO

Title: /3y-me4tbuxphos/3y-me4tbuxphos-67-t4ob-h2o/3y-me4tbuxphos-67-t4ob-h2o-opt 3y-me4tbuxphos-67-t4ob-h2o-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3325
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C43H66BO5PPd
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: -2544.52613749 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1839 0.7755 -3.3858 4.7120

Quadrupole moment

XX YY ZZ XY XZ YZ
-330.6257 -321.8366 -325.6089 -3.1917 9.6863 4.0848

JOB |

Energies

Energy Value Units
SCF Done: -2544.52613749 Eh
Zero-point correction 0.983515 Eh
Thermal correction to Energy 1.044576 Eh
Thermal correction to Enthalpy 1.045520 Eh
Thermal correction to Gibbs Free Energy 0.889624 Eh
Sum of electronic and zero-point Energies -2543.542623 Eh
Sum of electronic and thermal Energies -2543.481562 Eh
Sum of electronic and thermal Enthalpies -2543.480617 Eh
Sum of electronic and thermal Free Energies -2543.636514 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1839 0.7754 -3.3859 4.7120

Quadrupole moment

XX YY ZZ XY XZ YZ
-330.6257 -321.8368 -325.6089 -3.1916 9.6863 4.0848

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