GENERAL INFO

Title: /unlig-pdoh2/unlig-pdoh2-21-int8c/unlig-pdoh2-21-int8c-opt unlig-pdoh2-21-int8c-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2643
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: -1225.32595244 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6087 -4.5150 0.8135 4.8616

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.3003 -161.0670 -147.7000 -2.6696 5.0988 3.9743

JOB |

Energies

Energy Value Units
SCF Done: -1225.32595244 Eh
Zero-point correction 0.339867 Eh
Thermal correction to Energy 0.364925 Eh
Thermal correction to Enthalpy 0.365870 Eh
Thermal correction to Gibbs Free Energy 0.282869 Eh
Sum of electronic and zero-point Energies -1224.986085 Eh
Sum of electronic and thermal Energies -1224.961027 Eh
Sum of electronic and thermal Enthalpies -1224.960083 Eh
Sum of electronic and thermal Free Energies -1225.043083 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6087 -4.5150 0.8136 4.8616

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.3003 -161.0669 -147.7000 -2.6695 5.0988 3.9743

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