GENERAL INFO

Title: /9h-pme3/9h-pme3-14-ts-t1-t2 9h-pme3-14-ts-t1-t2-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/273
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: -1300.78105277 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7276 -2.1754 1.2630 4.4969

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.7301 -143.7923 -138.4333 2.1524 -7.2047 10.4838

JOB |

Energies

Energy Value Units
SCF Done: -1300.78105277 Eh
Zero-point correction 0.305125 Eh
Thermal correction to Energy 0.329009 Eh
Thermal correction to Enthalpy 0.329953 Eh
Thermal correction to Gibbs Free Energy 0.252122 Eh
Sum of electronic and zero-point Energies -1300.475927 Eh
Sum of electronic and thermal Energies -1300.452044 Eh
Sum of electronic and thermal Enthalpies -1300.451099 Eh
Sum of electronic and thermal Free Energies -1300.528931 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7276 -2.1754 1.2630 4.4969

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.7301 -143.7923 -138.4333 2.1523 -7.2047 10.4838

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