GENERAL INFO

Title: /3p-me4tbuxphos/3p-me4tbuxphos-16-t2-h2o 3p-me4tbuxphos-16-t2-h2o-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2220
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: -2544.51263936 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9027 -2.8002 1.2002 4.9510

Quadrupole moment

XX YY ZZ XY XZ YZ
-309.4989 -332.5388 -334.2193 -3.6903 -2.7045 -2.0417

JOB |

Energies

Energy Value Units
SCF Done: -2544.51263936 Eh
Zero-point correction 0.983072 Eh
Thermal correction to Energy 1.043957 Eh
Thermal correction to Enthalpy 1.044902 Eh
Thermal correction to Gibbs Free Energy 0.893637 Eh
Sum of electronic and zero-point Energies -2543.529567 Eh
Sum of electronic and thermal Energies -2543.468682 Eh
Sum of electronic and thermal Enthalpies -2543.467738 Eh
Sum of electronic and thermal Free Energies -2543.619002 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9027 -2.8003 1.2002 4.9510

Quadrupole moment

XX YY ZZ XY XZ YZ
-309.4989 -332.5386 -334.2193 -3.6904 -2.7044 -2.0416

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