GENERAL INFO

Title: /9h-pme3/9h-pme3-08-c3-boh3 9h-pme3-08-c3-boh3-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/285
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C13H22BO5PPd
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: -1377.15574701 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0789 2.6043 0.9768 2.9833

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.8307 -133.6674 -140.4446 -5.2388 -0.5514 -2.3450

JOB |

Energies

Energy Value Units
SCF Done: -1377.15574701 Eh
Zero-point correction 0.332397 Eh
Thermal correction to Energy 0.358069 Eh
Thermal correction to Enthalpy 0.359013 Eh
Thermal correction to Gibbs Free Energy 0.277188 Eh
Sum of electronic and zero-point Energies -1376.823350 Eh
Sum of electronic and thermal Energies -1376.797678 Eh
Sum of electronic and thermal Enthalpies -1376.796734 Eh
Sum of electronic and thermal Free Energies -1376.878559 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0790 2.6043 0.9768 2.9834

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.8304 -133.6673 -140.4446 -5.2388 -0.5514 -2.3450

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