GENERAL INFO

Title: /3y-me4tbuxphos/3y-me4tbuxphos-07-ts-c2-c3/3y-me4tbuxphos-07-ts-c2-c3-opt 3y-me4tbuxphos-07-ts-c2-c3-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3393
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: -2544.51273806 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0241 4.4129 1.1921 6.7923

Quadrupole moment

XX YY ZZ XY XZ YZ
-331.5633 -335.6643 -317.4920 8.2198 3.8826 4.8637

JOB |

Energies

Energy Value Units
SCF Done: -2544.51273806 Eh
Zero-point correction 0.982287 Eh
Thermal correction to Energy 1.042628 Eh
Thermal correction to Enthalpy 1.043572 Eh
Thermal correction to Gibbs Free Energy 0.891601 Eh
Sum of electronic and zero-point Energies -2543.530451 Eh
Sum of electronic and thermal Energies -2543.470110 Eh
Sum of electronic and thermal Enthalpies -2543.469166 Eh
Sum of electronic and thermal Free Energies -2543.621137 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0241 4.4129 1.1922 6.7924

Quadrupole moment

XX YY ZZ XY XZ YZ
-331.5627 -335.6641 -317.4919 8.2200 3.8826 4.8637

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