GENERAL INFO

Title: /3h-ptbu3/3h-ptbu3-51-tl-ref/3h-ptbu3-51-tl-ref-opt 3h-ptbu3-51-tl-ref-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4605
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C24H56O2P2Pd
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: -1906.65045305 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0009 0.0005 -0.0009 0.0014

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.0812 -219.2703 -222.7918 2.8985 2.7084 -7.5151

JOB |

Energies

Energy Value Units
SCF Done: -1906.65045305 Eh
Zero-point correction 0.744311 Eh
Thermal correction to Energy 0.788032 Eh
Thermal correction to Enthalpy 0.788976 Eh
Thermal correction to Gibbs Free Energy 0.674519 Eh
Sum of electronic and zero-point Energies -1905.906142 Eh
Sum of electronic and thermal Energies -1905.862421 Eh
Sum of electronic and thermal Enthalpies -1905.861477 Eh
Sum of electronic and thermal Free Energies -1905.975934 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0009 0.0005 -0.0009 0.0014

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.0812 -219.2703 -222.7918 2.8985 2.7084 -7.5151

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