GENERAL INFO

Title: /3y-me4tbuxphos/3y-me4tbuxphos-10-ts-c3-c4/3y-me4tbuxphos-10-ts-c3-c4-opt 3y-me4tbuxphos-10-ts-c3-c4-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3387
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: -2292.41244688 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3411 0.6129 4.6605 4.7130

Quadrupole moment

XX YY ZZ XY XZ YZ
-300.5692 -293.0898 -321.8641 -0.2220 7.9736 2.5477

JOB |

Energies

Energy Value Units
SCF Done: -2292.41244688 Eh
Zero-point correction 0.927984 Eh
Thermal correction to Energy 0.983073 Eh
Thermal correction to Enthalpy 0.984017 Eh
Thermal correction to Gibbs Free Energy 0.843505 Eh
Sum of electronic and zero-point Energies -2291.484463 Eh
Sum of electronic and thermal Energies -2291.429374 Eh
Sum of electronic and thermal Enthalpies -2291.428430 Eh
Sum of electronic and thermal Free Energies -2291.568942 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3411 0.6129 4.6605 4.7130

Quadrupole moment

XX YY ZZ XY XZ YZ
-300.5696 -293.0897 -321.8645 -0.2219 7.9739 2.5477

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