GENERAL INFO

Title: /9h-pme3/9h-pme3-15-t2 9h-pme3-15-t2-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/271
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: -1300.80570744 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5958 2.3261 -0.0374 5.1511

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.0781 -134.6191 -137.7543 -1.2703 -0.8649 2.4625

JOB |

Energies

Energy Value Units
SCF Done: -1300.80570744 Eh
Zero-point correction 0.306742 Eh
Thermal correction to Energy 0.331329 Eh
Thermal correction to Enthalpy 0.332273 Eh
Thermal correction to Gibbs Free Energy 0.250623 Eh
Sum of electronic and zero-point Energies -1300.498965 Eh
Sum of electronic and thermal Energies -1300.474379 Eh
Sum of electronic and thermal Enthalpies -1300.473434 Eh
Sum of electronic and thermal Free Energies -1300.555085 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5958 2.3261 -0.0375 5.1511

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.0782 -134.6191 -137.7543 -1.2703 -0.8650 2.4625

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