GENERAL INFO

Title: /3w-tbuxphos/3w-tbuxphos-82-ts-t2-t3-4mps/3w-tbuxphos-82-ts-t2-t3-4mps-opt 3w-tbuxphos-82-ts-t2-t3-4mps-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3535
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C39H58BO5PPd
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: -2387.55478260 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2893 -1.6406 1.2161 3.0677

Quadrupole moment

XX YY ZZ XY XZ YZ
-284.7197 -302.5241 -318.2664 -5.6607 -4.2156 6.6194

JOB |

Energies

Energy Value Units
SCF Done: -2387.55478260 Eh
Zero-point correction 0.869943 Eh
Thermal correction to Energy 0.924397 Eh
Thermal correction to Enthalpy 0.925341 Eh
Thermal correction to Gibbs Free Energy 0.785040 Eh
Sum of electronic and zero-point Energies -2386.684839 Eh
Sum of electronic and thermal Energies -2386.630386 Eh
Sum of electronic and thermal Enthalpies -2386.629441 Eh
Sum of electronic and thermal Free Energies -2386.769742 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2893 -1.6406 1.2161 3.0678

Quadrupole moment

XX YY ZZ XY XZ YZ
-284.7202 -302.5242 -318.2665 -5.6607 -4.2156 6.6196

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