GENERAL INFO

Title: /9h-pme3/9h-pme3-17-ts-t2-t3 9h-pme3-17-ts-t2-t3-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/267
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C13H22BO5PPd
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: -1377.09297175 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2150 -0.1846 1.7152 3.6486

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.7886 -137.7002 -148.5685 0.0193 1.3125 1.2360

JOB |

Energies

Energy Value Units
SCF Done: -1377.09297175 Eh
Zero-point correction 0.329151 Eh
Thermal correction to Energy 0.356575 Eh
Thermal correction to Enthalpy 0.357520 Eh
Thermal correction to Gibbs Free Energy 0.270137 Eh
Sum of electronic and zero-point Energies -1376.763821 Eh
Sum of electronic and thermal Energies -1376.736396 Eh
Sum of electronic and thermal Enthalpies -1376.735452 Eh
Sum of electronic and thermal Free Energies -1376.822834 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2150 -0.1846 1.7152 3.6486

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.7886 -137.7001 -148.5685 0.0193 1.3125 1.2360

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