GENERAL INFO

Title: /3x-tbubrettphos/3x-tbubrettphos-21-t4/3x-tbubrettphos-21-t4-opt 3x-tbubrettphos-21-t4-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3485
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C41H59O4PPd
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: -2364.15897377 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4945 0.2446 3.4698 4.9306

Quadrupole moment

XX YY ZZ XY XZ YZ
-283.2186 -289.5915 -310.5627 5.1787 -9.9517 -2.9771

JOB |

Energies

Energy Value Units
SCF Done: -2364.15897377 Eh
Zero-point correction 0.887431 Eh
Thermal correction to Energy 0.942171 Eh
Thermal correction to Enthalpy 0.943116 Eh
Thermal correction to Gibbs Free Energy 0.803313 Eh
Sum of electronic and zero-point Energies -2363.271543 Eh
Sum of electronic and thermal Energies -2363.216802 Eh
Sum of electronic and thermal Enthalpies -2363.215858 Eh
Sum of electronic and thermal Free Energies -2363.355660 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4945 0.2446 3.4699 4.9307

Quadrupole moment

XX YY ZZ XY XZ YZ
-283.2188 -289.5917 -310.5628 5.1788 -9.9517 -2.9771

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