GENERAL INFO

Title: /unlig-pdoh2/unlig-pdoh2-03-int1 unlig-pdoh2-03-int1-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/172
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: -1401.05057609 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7150 -2.1806 0.2674 2.7871

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.6653 -172.2808 -179.6108 9.3289 -8.1086 9.4455

JOB |

Energies

Energy Value Units
SCF Done: -1401.05057609 Eh
Zero-point correction 0.365179 Eh
Thermal correction to Energy 0.392302 Eh
Thermal correction to Enthalpy 0.393246 Eh
Thermal correction to Gibbs Free Energy 0.307635 Eh
Sum of electronic and zero-point Energies -1400.685397 Eh
Sum of electronic and thermal Energies -1400.658274 Eh
Sum of electronic and thermal Enthalpies -1400.657330 Eh
Sum of electronic and thermal Free Energies -1400.742941 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7151 -2.1806 0.2674 2.7871

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.6651 -172.2808 -179.6108 9.3289 -8.1087 9.4455

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