GENERAL INFO

Title: /unlig-pdoh2/unlig-pdoh2-08-int3-boh3/unlig-pdoh2-08-int3-boh3-opt unlig-pdoh2-08-int3-boh3-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2669
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C20H22B2O7Pd
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: -1477.39256246 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3734 -0.4842 0.4703 1.5303

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.5051 -176.0364 -181.0379 2.0953 -3.3631 -0.6902

JOB |

Energies

Energy Value Units
SCF Done: -1477.39256246 Eh
Zero-point correction 0.390761 Eh
Thermal correction to Energy 0.420585 Eh
Thermal correction to Enthalpy 0.421529 Eh
Thermal correction to Gibbs Free Energy 0.328193 Eh
Sum of electronic and zero-point Energies -1477.001801 Eh
Sum of electronic and thermal Energies -1476.971978 Eh
Sum of electronic and thermal Enthalpies -1476.971034 Eh
Sum of electronic and thermal Free Energies -1477.064370 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3734 -0.4842 0.4703 1.5303

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.5049 -176.0365 -181.0379 2.0953 -3.3631 -0.6903

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