GENERAL INFO

Title: /9h-pme3/9h-pme3-06-c2-h2o 9h-pme3-06-c2-h2o-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/289
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: -1377.14698178 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0585 5.0983 0.5387 5.1270

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.2547 -133.8260 -147.8371 -6.2806 -1.2813 -0.4877

JOB |

Energies

Energy Value Units
SCF Done: -1377.14703746 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0447 5.0999 0.5355 5.1281

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.2968 -133.8558 -147.7650 -6.3425 -1.2855 -0.5041

JOB |

Energies

Energy Value Units
SCF Done: -1377.14703746 Eh
Zero-point correction 0.332438 Eh
Thermal correction to Energy 0.358941 Eh
Thermal correction to Enthalpy 0.359886 Eh
Thermal correction to Gibbs Free Energy 0.275190 Eh
Sum of electronic and zero-point Energies -1376.814600 Eh
Sum of electronic and thermal Energies -1376.788096 Eh
Sum of electronic and thermal Enthalpies -1376.787152 Eh
Sum of electronic and thermal Free Energies -1376.871848 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0447 5.0999 0.5355 5.1281

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.2968 -133.8558 -147.7650 -6.3426 -1.2856 -0.5041

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