GENERAL INFO

Title: /3w-tbuxphos/3w-tbuxphos-17-ts-t2-t3/3w-tbuxphos-17-ts-t2-t3-opt 3w-tbuxphos-17-ts-t2-t3-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3623
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: -2387.56973378 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6730 2.3738 0.4247 3.6000

Quadrupole moment

XX YY ZZ XY XZ YZ
-285.3853 -295.2584 -318.7363 -3.5760 1.2105 1.6259

JOB |

Energies

Energy Value Units
SCF Done: -2387.56973378 Eh
Zero-point correction 0.872630 Eh
Thermal correction to Energy 0.928191 Eh
Thermal correction to Enthalpy 0.929135 Eh
Thermal correction to Gibbs Free Energy 0.785553 Eh
Sum of electronic and zero-point Energies -2386.697104 Eh
Sum of electronic and thermal Energies -2386.641543 Eh
Sum of electronic and thermal Enthalpies -2386.640599 Eh
Sum of electronic and thermal Free Energies -2386.784180 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6730 2.3738 0.4246 3.6000

Quadrupole moment

XX YY ZZ XY XZ YZ
-285.3863 -295.2585 -318.7364 -3.5759 1.2105 1.6259

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