GENERAL INFO

Title: /unlig-pdoh2/unlig-pdoh2-26-int6t-h2o/unlig-pdoh2-26-int6t-h2o-opt unlig-pdoh2-26-int6t-h2o-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2633
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: -1477.36063575 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5573 0.8944 -2.3297 3.5731

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.3714 -179.2117 -187.3305 -5.0248 -8.8993 -4.4623

JOB |

Energies

Energy Value Units
SCF Done: -1477.36063575 Eh
Zero-point correction 0.388010 Eh
Thermal correction to Energy 0.419390 Eh
Thermal correction to Enthalpy 0.420334 Eh
Thermal correction to Gibbs Free Energy 0.322058 Eh
Sum of electronic and zero-point Energies -1476.972626 Eh
Sum of electronic and thermal Energies -1476.941246 Eh
Sum of electronic and thermal Enthalpies -1476.940302 Eh
Sum of electronic and thermal Free Energies -1477.038577 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5573 0.8944 -2.3297 3.5732

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.3717 -179.2117 -187.3305 -5.0246 -8.8995 -4.4622

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