GENERAL INFO

Title: /3y-me4tbuxphos/3y-me4tbuxphos-82-ts-t2-t3-4mps/3y-me4tbuxphos-82-ts-t2-t3-4mps-opt 3y-me4tbuxphos-82-ts-t2-t3-4mps-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3295
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C43H66BO5PPd
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: -2544.46838320 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1444 -1.6920 1.2338 3.7779

Quadrupole moment

XX YY ZZ XY XZ YZ
-304.4732 -328.2312 -344.2379 -2.3057 -4.7642 8.9262

JOB |

Energies

Energy Value Units
SCF Done: -2544.46838320 Eh
Zero-point correction 0.977673 Eh
Thermal correction to Energy 1.038311 Eh
Thermal correction to Enthalpy 1.039255 Eh
Thermal correction to Gibbs Free Energy 0.887150 Eh
Sum of electronic and zero-point Energies -2543.490710 Eh
Sum of electronic and thermal Energies -2543.430072 Eh
Sum of electronic and thermal Enthalpies -2543.429128 Eh
Sum of electronic and thermal Free Energies -2543.581233 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1444 -1.6920 1.2338 3.7779

Quadrupole moment

XX YY ZZ XY XZ YZ
-304.4734 -328.2311 -344.2379 -2.3056 -4.7641 8.9262

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