GENERAL INFO

Title: /unlig-pdoh2/unlig-pdoh2-19-int7c/unlig-pdoh2-19-int7c-opt unlig-pdoh2-19-int7c-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2647
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: -1225.35923748 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5968 1.3476 2.0835 2.9507

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.7379 -163.8244 -152.8239 8.1461 4.2451 1.4336

JOB |

Energies

Energy Value Units
SCF Done: -1225.35923748 Eh
Zero-point correction 0.340871 Eh
Thermal correction to Energy 0.365938 Eh
Thermal correction to Enthalpy 0.366882 Eh
Thermal correction to Gibbs Free Energy 0.283723 Eh
Sum of electronic and zero-point Energies -1225.018366 Eh
Sum of electronic and thermal Energies -1224.993300 Eh
Sum of electronic and thermal Enthalpies -1224.992356 Eh
Sum of electronic and thermal Free Energies -1225.075515 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5969 1.3476 2.0835 2.9507

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.7378 -163.8243 -152.8239 8.1461 4.2451 1.4337

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