GENERAL INFO

Title: /unlig-pdoh2/unlig-pdoh2-05-int2 unlig-pdoh2-05-int2-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/168
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: -1401.07745528 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9670 1.3165 -0.5744 2.4357

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.6140 -168.7337 -175.1637 -2.5664 0.4756 -3.1672

JOB |

Energies

Energy Value Units
SCF Done: -1401.07745528 Eh
Zero-point correction 0.365923 Eh
Thermal correction to Energy 0.393471 Eh
Thermal correction to Enthalpy 0.394416 Eh
Thermal correction to Gibbs Free Energy 0.304103 Eh
Sum of electronic and zero-point Energies -1400.711532 Eh
Sum of electronic and thermal Energies -1400.683984 Eh
Sum of electronic and thermal Enthalpies -1400.683040 Eh
Sum of electronic and thermal Free Energies -1400.773352 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9670 1.3166 -0.5744 2.4357

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.6139 -168.7337 -175.1637 -2.5665 0.4757 -3.1672

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