GENERAL INFO

Title: /9h-pme3/9h-pme3-40-ts-t2-p1 9h-pme3-40-ts-t2-p1-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/255
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C16H29BO4P2Pd
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: -1761.39441432 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5963 -1.3498 2.1684 5.2583

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.6778 -165.4051 -175.0822 -2.1899 -0.4551 -0.6339

JOB |

Energies

Energy Value Units
SCF Done: -1761.39441432 Eh
Zero-point correction 0.416528 Eh
Thermal correction to Energy 0.448897 Eh
Thermal correction to Enthalpy 0.449842 Eh
Thermal correction to Gibbs Free Energy 0.351304 Eh
Sum of electronic and zero-point Energies -1760.977886 Eh
Sum of electronic and thermal Energies -1760.945517 Eh
Sum of electronic and thermal Enthalpies -1760.944573 Eh
Sum of electronic and thermal Free Energies -1761.043111 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5963 -1.3498 2.1684 5.2583

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.6777 -165.4051 -175.0823 -2.1899 -0.4551 -0.6339

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