GENERAL INFO

Title: /3n-tbuxphos/3n-tbuxphos-28-xa 3n-tbuxphos-28-xa-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2297
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C39H53OPPd
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: -2059.22353260 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4364 1.0511 2.6400 5.2684

Quadrupole moment

XX YY ZZ XY XZ YZ
-262.8246 -275.7880 -276.4571 -4.7327 7.4130 0.0565

JOB |

Energies

Energy Value Units
SCF Done: -2059.22353260 Eh
Zero-point correction 0.798838 Eh
Thermal correction to Energy 0.846358 Eh
Thermal correction to Enthalpy 0.847302 Eh
Thermal correction to Gibbs Free Energy 0.721559 Eh
Sum of electronic and zero-point Energies -2058.424694 Eh
Sum of electronic and thermal Energies -2058.377175 Eh
Sum of electronic and thermal Enthalpies -2058.376231 Eh
Sum of electronic and thermal Free Energies -2058.501974 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4364 1.0511 2.6400 5.2684

Quadrupole moment

XX YY ZZ XY XZ YZ
-262.8244 -275.7880 -276.4571 -4.7327 7.4129 0.0565

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