GENERAL INFO

Title: /3p-me4tbuxphos/3p-me4tbuxphos-25-ts-t5-t6 3p-me4tbuxphos-25-ts-t5-t6-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2211
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C43H66BO5PPd
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: -2544.47964129 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3457 0.5186 -0.4215 3.4118

Quadrupole moment

XX YY ZZ XY XZ YZ
-308.6794 -322.6817 -335.5898 8.5135 2.4447 12.0410

JOB |

Energies

Energy Value Units
SCF Done: -2544.47964129 Eh
Zero-point correction 0.977897 Eh
Thermal correction to Energy 1.038109 Eh
Thermal correction to Enthalpy 1.039053 Eh
Thermal correction to Gibbs Free Energy 0.888216 Eh
Sum of electronic and zero-point Energies -2543.501744 Eh
Sum of electronic and thermal Energies -2543.441532 Eh
Sum of electronic and thermal Enthalpies -2543.440588 Eh
Sum of electronic and thermal Free Energies -2543.591426 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3457 0.5186 -0.4215 3.4118

Quadrupole moment

XX YY ZZ XY XZ YZ
-308.6793 -322.6816 -335.5898 8.5136 2.4450 12.0410

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