GENERAL INFO

Title: /2c-pph3/2c-pph3-07-ts-c2-c3 2c-pph3-07-ts-c2-c3-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2087
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C28H28BO5PPd
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: -1951.26992814 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2029 5.4765 0.6433 5.5179

Quadrupole moment

XX YY ZZ XY XZ YZ
-216.3739 -228.2017 -208.7982 -4.9487 -0.2365 -2.4225

JOB |

Energies

Energy Value Units
SCF Done: -1951.26992814 Eh
Zero-point correction 0.489823 Eh
Thermal correction to Energy 0.524708 Eh
Thermal correction to Enthalpy 0.525652 Eh
Thermal correction to Gibbs Free Energy 0.421335 Eh
Sum of electronic and zero-point Energies -1950.780105 Eh
Sum of electronic and thermal Energies -1950.745220 Eh
Sum of electronic and thermal Enthalpies -1950.744276 Eh
Sum of electronic and thermal Free Energies -1950.848593 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2029 5.4765 0.6433 5.5179

Quadrupole moment

XX YY ZZ XY XZ YZ
-216.3743 -228.2020 -208.7983 -4.9486 -0.2365 -2.4225

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