GENERAL INFO

Title: /3x-tbubrettphos/3x-tbubrettphos-28-xa/3x-tbubrettphos-28-xa-opt 3x-tbubrettphos-28-xa-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3471
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C41H57O3PPd
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: -2287.85197234 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8878 0.7686 3.3056 8.5869

Quadrupole moment

XX YY ZZ XY XZ YZ
-274.3092 -291.0052 -299.9066 -3.7864 7.0493 -1.9674

JOB |

Energies

Energy Value Units
SCF Done: -2287.85197234 Eh
Zero-point correction 0.862413 Eh
Thermal correction to Energy 0.914927 Eh
Thermal correction to Enthalpy 0.915871 Eh
Thermal correction to Gibbs Free Energy 0.780147 Eh
Sum of electronic and zero-point Energies -2286.989560 Eh
Sum of electronic and thermal Energies -2286.937046 Eh
Sum of electronic and thermal Enthalpies -2286.936101 Eh
Sum of electronic and thermal Free Energies -2287.071825 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8878 0.7687 3.3056 8.5869

Quadrupole moment

XX YY ZZ XY XZ YZ
-274.3091 -291.0052 -299.9066 -3.7864 7.0492 -1.9674

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