GENERAL INFO

Title: /unlig-pdoh2/unlig-pdoh2-32-rmurxt/unlig-pdoh2-32-rmurxt-opt unlig-pdoh2-32-rmurxt-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2621
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C20H22B2O8Pd2
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: -1680.41408600 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3173 -0.4125 5.6640 5.8297

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.0633 -211.6115 -178.7324 0.8331 8.8397 2.8619

JOB |

Energies

Energy Value Units
SCF Done: -1680.41408600 Eh
Zero-point correction 0.391109 Eh
Thermal correction to Energy 0.424797 Eh
Thermal correction to Enthalpy 0.425741 Eh
Thermal correction to Gibbs Free Energy 0.324311 Eh
Sum of electronic and zero-point Energies -1680.022977 Eh
Sum of electronic and thermal Energies -1679.989289 Eh
Sum of electronic and thermal Enthalpies -1679.988345 Eh
Sum of electronic and thermal Free Energies -1680.089775 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3173 -0.4125 5.6640 5.8297

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.0632 -211.6114 -178.7323 0.8332 8.8398 2.8620

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