GENERAL INFO

Title: /3h-ptbu3/3h-ptbu3-56-oh-ref/3h-ptbu3-56-oh-ref-opt 3h-ptbu3-56-oh-ref-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4595
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C12H30O3PPd
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: -1 1

JOB |

Energies

Energy Value Units
SCF Done: -1168.71811780 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.0601 0.4858 0.8772 9.1154

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.0581 -150.1901 -148.3674 3.0908 4.0478 5.9258

JOB |

Energies

Energy Value Units
SCF Done: -1168.71811780 Eh
Zero-point correction 0.396928 Eh
Thermal correction to Energy 0.422429 Eh
Thermal correction to Enthalpy 0.423374 Eh
Thermal correction to Gibbs Free Energy 0.346235 Eh
Sum of electronic and zero-point Energies -1168.321189 Eh
Sum of electronic and thermal Energies -1168.295688 Eh
Sum of electronic and thermal Enthalpies -1168.294744 Eh
Sum of electronic and thermal Free Energies -1168.371883 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.0601 0.4858 0.8772 9.1154

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.0581 -150.1901 -148.3674 3.0909 4.0478 5.9259

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