GENERAL INFO

Title: /9e-pcbu3/9e-pcbu3-03-c1 9e-pcbu3-03-c1-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/468
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C22H32BO4PPd
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: -1650.21362128 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1491 -5.1849 0.1714 5.6152

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.7957 -200.9187 -186.5254 2.7793 0.1571 -3.7531

JOB |

Energies

Energy Value Units
SCF Done: -1650.21362128 Eh
Zero-point correction 0.493708 Eh
Thermal correction to Energy 0.525560 Eh
Thermal correction to Enthalpy 0.526504 Eh
Thermal correction to Gibbs Free Energy 0.431994 Eh
Sum of electronic and zero-point Energies -1649.719913 Eh
Sum of electronic and thermal Energies -1649.688061 Eh
Sum of electronic and thermal Enthalpies -1649.687117 Eh
Sum of electronic and thermal Free Energies -1649.781627 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1492 -5.1849 0.1714 5.6152

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.7957 -200.9187 -186.5253 2.7793 0.1572 -3.7531

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