GENERAL INFO

Title: /unlig-pdoh2/unlig-pdoh2-09-int3 unlig-pdoh2-09-int3-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/160
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: -1225.32601365 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3697 3.2683 2.1665 4.1535

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.9833 -158.1590 -156.0536 -1.6523 -3.3084 5.9962

JOB |

Energies

Energy Value Units
SCF Done: -1225.32601365 Eh
Zero-point correction 0.341207 Eh
Thermal correction to Energy 0.365618 Eh
Thermal correction to Enthalpy 0.366562 Eh
Thermal correction to Gibbs Free Energy 0.284510 Eh
Sum of electronic and zero-point Energies -1224.984806 Eh
Sum of electronic and thermal Energies -1224.960396 Eh
Sum of electronic and thermal Enthalpies -1224.959452 Eh
Sum of electronic and thermal Free Energies -1225.041504 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3697 3.2683 2.1665 4.1535

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.9831 -158.1587 -156.0536 -1.6522 -3.3084 5.9963

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