GENERAL INFO

Title: /9h-pme3/9h-pme3-05-c2 9h-pme3-05-c2-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/291
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C13H20BO4PPd
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: -1300.84300753 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2760 -5.0820 1.7073 5.5108

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.7062 -138.5629 -137.2270 -4.8849 0.7912 5.2964

JOB |

Energies

Energy Value Units
SCF Done: -1300.84300753 Eh
Zero-point correction 0.307759 Eh
Thermal correction to Energy 0.331551 Eh
Thermal correction to Enthalpy 0.332496 Eh
Thermal correction to Gibbs Free Energy 0.253280 Eh
Sum of electronic and zero-point Energies -1300.535249 Eh
Sum of electronic and thermal Energies -1300.511456 Eh
Sum of electronic and thermal Enthalpies -1300.510512 Eh
Sum of electronic and thermal Free Energies -1300.589728 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2760 -5.0820 1.7073 5.5108

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.7059 -138.5629 -137.2270 -4.8848 0.7913 5.2964

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