GENERAL INFO

Title: /unlig-pdoh2/unlig-pdoh2-23-int5t/unlig-pdoh2-23-int5t-opt unlig-pdoh2-23-int5t-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2639
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: -1401.06923495 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4154 3.1186 -2.6337 5.3223

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.1272 -159.1588 -164.3892 2.7635 1.1587 -13.4771

JOB |

Energies

Energy Value Units
SCF Done: -1401.06923495 Eh
Zero-point correction 0.364496 Eh
Thermal correction to Energy 0.392557 Eh
Thermal correction to Enthalpy 0.393501 Eh
Thermal correction to Gibbs Free Energy 0.305782 Eh
Sum of electronic and zero-point Energies -1400.704739 Eh
Sum of electronic and thermal Energies -1400.676678 Eh
Sum of electronic and thermal Enthalpies -1400.675734 Eh
Sum of electronic and thermal Free Energies -1400.763453 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4154 3.1186 -2.6337 5.3223

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.1271 -159.1587 -164.3891 2.7634 1.1588 -13.4771

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