GENERAL INFO

Title: /3y-me4tbuxphos/3y-me4tbuxphos-17-ts-t2-t3/3y-me4tbuxphos-17-ts-t2-t3-opt 3y-me4tbuxphos-17-ts-t2-t3-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3373
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: -2544.46227490 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5786 -1.3656 -1.2854 2.4514

Quadrupole moment

XX YY ZZ XY XZ YZ
-320.5239 -331.2479 -317.7466 9.6204 2.5457 4.0937

JOB |

Energies

Energy Value Units
SCF Done: -2544.46227490 Eh
Zero-point correction 0.978767 Eh
Thermal correction to Energy 1.041285 Eh
Thermal correction to Enthalpy 1.042229 Eh
Thermal correction to Gibbs Free Energy 0.882805 Eh
Sum of electronic and zero-point Energies -2543.483508 Eh
Sum of electronic and thermal Energies -2543.420990 Eh
Sum of electronic and thermal Enthalpies -2543.420046 Eh
Sum of electronic and thermal Free Energies -2543.579470 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5787 -1.3656 -1.2853 2.4514

Quadrupole moment

XX YY ZZ XY XZ YZ
-320.5254 -331.2484 -317.7466 9.6197 2.5459 4.0937

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