GENERAL INFO

Title: /9h-pme3/9h-pme3-02-ts-rxt-c1 9h-pme3-02-ts-rxt-c1-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/297
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: -1300.77814768 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4635 3.9991 -0.9375 4.7896

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.8808 -141.6255 -130.8490 -2.6932 0.1285 -8.0993

JOB |

Energies

Energy Value Units
SCF Done: -1300.77814768 Eh
Zero-point correction 0.305741 Eh
Thermal correction to Energy 0.329108 Eh
Thermal correction to Enthalpy 0.330052 Eh
Thermal correction to Gibbs Free Energy 0.254150 Eh
Sum of electronic and zero-point Energies -1300.472407 Eh
Sum of electronic and thermal Energies -1300.449040 Eh
Sum of electronic and thermal Enthalpies -1300.448096 Eh
Sum of electronic and thermal Free Energies -1300.523997 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4635 3.9991 -0.9374 4.7896

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.8808 -141.6255 -130.8490 -2.6932 0.1285 -8.0993

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