GENERAL INFO

Title: /3n-tbuxphos/3n-tbuxphos-25-ts-t5-t6 3n-tbuxphos-25-ts-t5-t6-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2299
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: -2387.56894047 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3042 -0.2878 -0.2166 2.3322

Quadrupole moment

XX YY ZZ XY XZ YZ
-289.7511 -292.2777 -310.0746 -9.4382 -2.9565 -7.2952

JOB |

Energies

Energy Value Units
SCF Done: -2387.56894047 Eh
Zero-point correction 0.869990 Eh
Thermal correction to Energy 0.923971 Eh
Thermal correction to Enthalpy 0.924915 Eh
Thermal correction to Gibbs Free Energy 0.786535 Eh
Sum of electronic and zero-point Energies -2386.698951 Eh
Sum of electronic and thermal Energies -2386.644970 Eh
Sum of electronic and thermal Enthalpies -2386.644026 Eh
Sum of electronic and thermal Free Energies -2386.782406 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3042 -0.2878 -0.2166 2.3322

Quadrupole moment

XX YY ZZ XY XZ YZ
-289.7514 -292.2780 -310.0747 -9.4381 -2.9565 -7.2952

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