GENERAL INFO

Title: /9h-pme3/9h-pme3-12-ts-rxt-t1/9h-pme3-12-ts-rxt-t1-opt 9h-pme3-12-ts-rxt-t1-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2789
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C13H20BO4PPd
Calculation type: Geometry optimization TS
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: -1300.78177822 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6478 4.3866 -0.4291 6.4054

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.2761 -141.2709 -139.4263 5.5944 6.0874 -3.5744

JOB |

Energies

Energy Value Units
SCF Done: -1300.78177822 Eh
Zero-point correction 0.306755 Eh
Thermal correction to Energy 0.329756 Eh
Thermal correction to Enthalpy 0.330700 Eh
Thermal correction to Gibbs Free Energy 0.254966 Eh
Sum of electronic and zero-point Energies -1300.475023 Eh
Sum of electronic and thermal Energies -1300.452022 Eh
Sum of electronic and thermal Enthalpies -1300.451078 Eh
Sum of electronic and thermal Free Energies -1300.526812 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6478 4.3867 -0.4291 6.4054

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.2760 -141.2709 -139.4263 5.5944 6.0872 -3.5745

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