GENERAL INFO

Title: /3e-pcy3/3e-pcy3-25-ts-t5-t6/3e-pcy3-25-ts-t5-t6-opt 3e-pcy3-25-ts-t5-t6-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4847
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C28H46BO5PPd
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: -1962.01330778 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1393 -0.6846 -1.9695 2.9873

Quadrupole moment

XX YY ZZ XY XZ YZ
-227.6171 -243.6209 -230.1945 -3.6872 -5.1864 -3.9131

JOB |

Energies

Energy Value Units
SCF Done: -1962.01330778 Eh
Zero-point correction 0.686757 Eh
Thermal correction to Energy 0.726103 Eh
Thermal correction to Enthalpy 0.727048 Eh
Thermal correction to Gibbs Free Energy 0.614422 Eh
Sum of electronic and zero-point Energies -1961.326551 Eh
Sum of electronic and thermal Energies -1961.287204 Eh
Sum of electronic and thermal Enthalpies -1961.286260 Eh
Sum of electronic and thermal Free Energies -1961.398886 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1393 -0.6846 -1.9694 2.9873

Quadrupole moment

XX YY ZZ XY XZ YZ
-227.6174 -243.6209 -230.1945 -3.6872 -5.1863 -3.9131

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