GENERAL INFO

Title: /unlig-pdoh2/unlig-pdoh2-18-int7c-boh3/unlig-pdoh2-18-int7c-boh3-opt unlig-pdoh2-18-int7c-boh3-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2649
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: -1477.41593099 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4018 0.2546 1.9907 2.4480

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.7764 -190.0450 -175.0292 1.5965 3.0800 1.1183

JOB |

Energies

Energy Value Units
SCF Done: -1477.41593099 Eh
Zero-point correction 0.390694 Eh
Thermal correction to Energy 0.421205 Eh
Thermal correction to Enthalpy 0.422149 Eh
Thermal correction to Gibbs Free Energy 0.326492 Eh
Sum of electronic and zero-point Energies -1477.025237 Eh
Sum of electronic and thermal Energies -1476.994726 Eh
Sum of electronic and thermal Enthalpies -1476.993782 Eh
Sum of electronic and thermal Free Energies -1477.089439 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4018 0.2546 1.9907 2.4480

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.7764 -190.0450 -175.0292 1.5965 3.0800 1.1183

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