GENERAL INFO

Title: /3n-tbuxphos/3n-tbuxphos-61-ts-t3rh-t3ob 3n-tbuxphos-61-ts-t3rh-t3ob-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2284
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C39H56BO4PPd
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: -2311.28642287 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9281 -1.7548 2.9375 3.5453

Quadrupole moment

XX YY ZZ XY XZ YZ
-292.9548 -303.5788 -279.8636 -0.7915 5.6724 -0.1675

JOB |

Energies

Energy Value Units
SCF Done: -2311.28642287 Eh
Zero-point correction 0.849496 Eh
Thermal correction to Energy 0.901712 Eh
Thermal correction to Enthalpy 0.902656 Eh
Thermal correction to Gibbs Free Energy 0.767731 Eh
Sum of electronic and zero-point Energies -2310.436927 Eh
Sum of electronic and thermal Energies -2310.384711 Eh
Sum of electronic and thermal Enthalpies -2310.383767 Eh
Sum of electronic and thermal Free Energies -2310.518692 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9281 -1.7548 2.9374 3.5453

Quadrupole moment

XX YY ZZ XY XZ YZ
-292.9550 -303.5788 -279.8636 -0.7916 5.6722 -0.1675

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