GENERAL INFO

Title: /3n-tbuxphos/3n-tbuxphos-23-ts-c5-c6 3n-tbuxphos-23-ts-c5-c6-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2301
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: -2387.55722649 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8836 3.2095 -0.9477 5.9202

Quadrupole moment

XX YY ZZ XY XZ YZ
-306.6809 -295.4702 -307.5780 -13.6347 5.5322 -2.4965

JOB |

Energies

Energy Value Units
SCF Done: -2387.55722649 Eh
Zero-point correction 0.869265 Eh
Thermal correction to Energy 0.923555 Eh
Thermal correction to Enthalpy 0.924500 Eh
Thermal correction to Gibbs Free Energy 0.784360 Eh
Sum of electronic and zero-point Energies -2386.687962 Eh
Sum of electronic and thermal Energies -2386.633671 Eh
Sum of electronic and thermal Enthalpies -2386.632727 Eh
Sum of electronic and thermal Free Energies -2386.772867 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8836 3.2096 -0.9477 5.9202

Quadrupole moment

XX YY ZZ XY XZ YZ
-306.6803 -295.4696 -307.5778 -13.6350 5.5323 -2.4964

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