GENERAL INFO

Title: /3n-tbuxphos/3n-tbuxphos-31-xb 3n-tbuxphos-31-xb-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2294
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: -2059.24763438 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1455 3.4486 -1.8564 5.0233

Quadrupole moment

XX YY ZZ XY XZ YZ
-264.2929 -281.4916 -270.6312 1.0937 3.0537 4.5072

JOB |

Energies

Energy Value Units
SCF Done: -2059.24763438 Eh
Zero-point correction 0.799541 Eh
Thermal correction to Energy 0.846925 Eh
Thermal correction to Enthalpy 0.847869 Eh
Thermal correction to Gibbs Free Energy 0.723152 Eh
Sum of electronic and zero-point Energies -2058.448093 Eh
Sum of electronic and thermal Energies -2058.400710 Eh
Sum of electronic and thermal Enthalpies -2058.399766 Eh
Sum of electronic and thermal Free Energies -2058.524482 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1456 3.4486 -1.8564 5.0233

Quadrupole moment

XX YY ZZ XY XZ YZ
-264.2929 -281.4915 -270.6313 1.0937 3.0536 4.5072

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