GENERAL INFO

Title: /3p-me4tbuxphos/3p-me4tbuxphos-14-ts-t1-t2 3p-me4tbuxphos-14-ts-t1-t2-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2222
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C43H64BO4PPd
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: -2468.17534756 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5517 0.1746 -0.6910 4.6072

Quadrupole moment

XX YY ZZ XY XZ YZ
-299.3147 -322.0702 -322.5513 -0.8932 -2.3434 8.1864

JOB |

Energies

Energy Value Units
SCF Done: -2468.17534756 Eh
Zero-point correction 0.956115 Eh
Thermal correction to Energy 1.014532 Eh
Thermal correction to Enthalpy 1.015476 Eh
Thermal correction to Gibbs Free Energy 0.869114 Eh
Sum of electronic and zero-point Energies -2467.219233 Eh
Sum of electronic and thermal Energies -2467.160816 Eh
Sum of electronic and thermal Enthalpies -2467.159872 Eh
Sum of electronic and thermal Free Energies -2467.306234 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5517 0.1746 -0.6909 4.6072

Quadrupole moment

XX YY ZZ XY XZ YZ
-299.3150 -322.0703 -322.5513 -0.8932 -2.3434 8.1864

Report data Creative Commons License
This HTML file Creative Commons License