GENERAL INFO

Title: /2j-ptbu3/2j-ptbu3-54-cw-ref 2j-ptbu3-54-cw-ref-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1609
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C12H31O3PPd
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: -1169.28210528 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9915 -0.9617 1.0126 3.3014

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.5853 -127.4705 -136.4578 1.3034 -0.3598 -0.4962

JOB |

Energies

Energy Value Units
SCF Done: -1169.28210528 Eh
Zero-point correction 0.410458 Eh
Thermal correction to Energy 0.435984 Eh
Thermal correction to Enthalpy 0.436928 Eh
Thermal correction to Gibbs Free Energy 0.360444 Eh
Sum of electronic and zero-point Energies -1168.871647 Eh
Sum of electronic and thermal Energies -1168.846121 Eh
Sum of electronic and thermal Enthalpies -1168.845177 Eh
Sum of electronic and thermal Free Energies -1168.921662 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9915 -0.9617 1.0126 3.3014

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.5854 -127.4705 -136.4578 1.3034 -0.3598 -0.4962

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