GENERAL INFO

Title: /3p-me4tbuxphos/3p-me4tbuxphos-04-ts-c1-c2 3p-me4tbuxphos-04-ts-c1-c2-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2232
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C43H64BO4PPd
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: -2468.15855294 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4373 -5.7511 -0.5357 5.9521

Quadrupole moment

XX YY ZZ XY XZ YZ
-321.2087 -329.0636 -308.4373 -13.0557 -3.0764 5.0321

JOB |

Energies

Energy Value Units
SCF Done: -2468.15855294 Eh
Zero-point correction 0.955644 Eh
Thermal correction to Energy 1.014243 Eh
Thermal correction to Enthalpy 1.015188 Eh
Thermal correction to Gibbs Free Energy 0.867510 Eh
Sum of electronic and zero-point Energies -2467.202909 Eh
Sum of electronic and thermal Energies -2467.144310 Eh
Sum of electronic and thermal Enthalpies -2467.143365 Eh
Sum of electronic and thermal Free Energies -2467.291043 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4373 -5.7511 -0.5357 5.9521

Quadrupole moment

XX YY ZZ XY XZ YZ
-321.2085 -329.0635 -308.4372 -13.0555 -3.0763 5.0321

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