GENERAL INFO

Title: /3s-brettphos/3s-brettphos-19-t3/3s-brettphos-19-t3-opt 3s-brettphos-19-t3-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3889
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C45H63O4PPd
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: -2518.74876902 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9815 4.1588 2.3394 6.8981

Quadrupole moment

XX YY ZZ XY XZ YZ
-296.6233 -327.8024 -331.2164 0.8905 -3.7892 -8.3795

JOB |

Energies

Energy Value Units
SCF Done: -2518.74876902 Eh
Zero-point correction 0.963398 Eh
Thermal correction to Energy 1.019113 Eh
Thermal correction to Enthalpy 1.020057 Eh
Thermal correction to Gibbs Free Energy 0.876059 Eh
Sum of electronic and zero-point Energies -2517.785371 Eh
Sum of electronic and thermal Energies -2517.729656 Eh
Sum of electronic and thermal Enthalpies -2517.728712 Eh
Sum of electronic and thermal Free Energies -2517.872710 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9815 4.1588 2.3394 6.8981

Quadrupole moment

XX YY ZZ XY XZ YZ
-296.6227 -327.8024 -331.2163 0.8902 -3.7889 -8.3794

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