GENERAL INFO

Title: /3h-ptbu3/3h-ptbu3-00-lpdoh2/3h-ptbu3-00-lpdoh2-opt 3h-ptbu3-00-lpdoh2-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4667
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C24H58O4P2Pd2
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: -2186.02206714 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3744 -0.3417 1.8311 2.3148

Quadrupole moment

XX YY ZZ XY XZ YZ
-221.8726 -254.0877 -250.0249 7.9829 -4.7725 2.8392

JOB |

Energies

Energy Value Units
SCF Done: -2186.02206714 Eh
Zero-point correction 0.774965 Eh
Thermal correction to Energy 0.823030 Eh
Thermal correction to Enthalpy 0.823975 Eh
Thermal correction to Gibbs Free Energy 0.701171 Eh
Sum of electronic and zero-point Energies -2185.247102 Eh
Sum of electronic and thermal Energies -2185.199037 Eh
Sum of electronic and thermal Enthalpies -2185.198093 Eh
Sum of electronic and thermal Free Energies -2185.320896 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3744 -0.3417 1.8311 2.3148

Quadrupole moment

XX YY ZZ XY XZ YZ
-221.8726 -254.0877 -250.0250 7.9828 -4.7726 2.8392

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