GENERAL INFO

Title: /3i-pad3/3i-pad3-14-ts-t1-t2/3i-pad3-14-ts-t1-t2-opt 3i-pad3-14-ts-t1-t2-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4531
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C40H56BO4PPd
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: -2349.35816220 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6628 0.8957 2.0797 3.4954

Quadrupole moment

XX YY ZZ XY XZ YZ
-289.6209 -295.7819 -315.2263 5.9506 -4.4873 9.3366

JOB |

Energies

Energy Value Units
SCF Done: -2349.35816220 Eh
Zero-point correction 0.879513 Eh
Thermal correction to Energy 0.921356 Eh
Thermal correction to Enthalpy 0.922301 Eh
Thermal correction to Gibbs Free Energy 0.809566 Eh
Sum of electronic and zero-point Energies -2348.478649 Eh
Sum of electronic and thermal Energies -2348.436806 Eh
Sum of electronic and thermal Enthalpies -2348.435862 Eh
Sum of electronic and thermal Free Energies -2348.548596 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6628 0.8957 2.0797 3.4955

Quadrupole moment

XX YY ZZ XY XZ YZ
-289.6214 -295.7821 -315.2264 5.9504 -4.4873 9.3366

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