GENERAL INFO

Title: /unlig-pdoh2/unlig-pdoh2-16-int6c-h2o/unlig-pdoh2-16-int6c-h2o-opt unlig-pdoh2-16-int6c-h2o-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2653
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: -1477.41515836 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1915 -0.7363 -0.7144 1.0436

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.5068 -190.9116 -173.0184 3.1979 -3.2323 -6.9519

JOB |

Energies

Energy Value Units
SCF Done: -1477.41515836 Eh
Zero-point correction 0.389746 Eh
Thermal correction to Energy 0.420881 Eh
Thermal correction to Enthalpy 0.421825 Eh
Thermal correction to Gibbs Free Energy 0.323648 Eh
Sum of electronic and zero-point Energies -1477.025413 Eh
Sum of electronic and thermal Energies -1476.994277 Eh
Sum of electronic and thermal Enthalpies -1476.993333 Eh
Sum of electronic and thermal Free Energies -1477.091511 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1915 -0.7363 -0.7144 1.0436

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.5067 -190.9115 -173.0184 3.1980 -3.2323 -6.9518

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