GENERAL INFO

Title: /unlig-pdoh2/unlig-pdoh2-29-int7t/unlig-pdoh2-29-int7t-opt unlig-pdoh2-29-int7t-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2627
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C20H19BO4Pd
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: -1225.31221427 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0535 2.0351 -0.4701 2.0894

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.2909 -158.8303 -155.7933 1.9708 -3.0157 3.4232

JOB |

Energies

Energy Value Units
SCF Done: -1225.31221427 Eh
Zero-point correction 0.340251 Eh
Thermal correction to Energy 0.365352 Eh
Thermal correction to Enthalpy 0.366296 Eh
Thermal correction to Gibbs Free Energy 0.282257 Eh
Sum of electronic and zero-point Energies -1224.971963 Eh
Sum of electronic and thermal Energies -1224.946862 Eh
Sum of electronic and thermal Enthalpies -1224.945918 Eh
Sum of electronic and thermal Free Energies -1225.029958 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0535 2.0351 -0.4701 2.0894

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.2909 -158.8303 -155.7932 1.9708 -3.0157 3.4231

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