GENERAL INFO

Title: /unlig-pdoh2/unlig-pdoh2-01-rxt/unlig-pdoh2-01-rxt-opt unlig-pdoh2-01-rxt-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2683
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C20H20B2O6Pd
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: -1401.04529526 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1688 -0.6500 0.3685 1.3872

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.2820 -171.0564 -179.5575 6.5780 3.0395 -6.7015

JOB |

Energies

Energy Value Units
SCF Done: -1401.04529526 Eh
Zero-point correction 0.366386 Eh
Thermal correction to Energy 0.392873 Eh
Thermal correction to Enthalpy 0.393818 Eh
Thermal correction to Gibbs Free Energy 0.310270 Eh
Sum of electronic and zero-point Energies -1400.678909 Eh
Sum of electronic and thermal Energies -1400.652422 Eh
Sum of electronic and thermal Enthalpies -1400.651478 Eh
Sum of electronic and thermal Free Energies -1400.735025 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1688 -0.6500 0.3685 1.3872

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.2822 -171.0567 -179.5575 6.5780 3.0395 -6.7015

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