GENERAL INFO

Title: /3p-me4tbuxphos/3p-me4tbuxphos-20-ts-t3-t4 3p-me4tbuxphos-20-ts-t3-t4-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2216
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C43H63O2PPd
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: -2292.42819858 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5417 -1.9246 0.9823 3.3361

Quadrupole moment

XX YY ZZ XY XZ YZ
-295.5345 -285.4963 -317.0025 -6.3489 8.1493 -5.3850

JOB |

Energies

Energy Value Units
SCF Done: -2292.42819858 Eh
Zero-point correction 0.928081 Eh
Thermal correction to Energy 0.983282 Eh
Thermal correction to Enthalpy 0.984226 Eh
Thermal correction to Gibbs Free Energy 0.843527 Eh
Sum of electronic and zero-point Energies -2291.500118 Eh
Sum of electronic and thermal Energies -2291.444917 Eh
Sum of electronic and thermal Enthalpies -2291.443973 Eh
Sum of electronic and thermal Free Energies -2291.584672 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5417 -1.9247 0.9824 3.3361

Quadrupole moment

XX YY ZZ XY XZ YZ
-295.5347 -285.4971 -317.0027 -6.3487 8.1492 -5.3849

Report data Creative Commons License
This HTML file Creative Commons License