GENERAL INFO

Title: /9c-etjohnphos/9c-etjohnphos-20-ts-t3-t4 9c-etjohnphos-20-ts-t3-t4-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/544
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C26H29O2PPd
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: -1625.48990710 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2299 -1.7878 0.6374 2.9283

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.8330 -179.1881 -198.9285 -1.7640 6.6898 0.8489

JOB |

Energies

Energy Value Units
SCF Done: -1625.48990710 Eh
Zero-point correction 0.464178 Eh
Thermal correction to Energy 0.495729 Eh
Thermal correction to Enthalpy 0.496673 Eh
Thermal correction to Gibbs Free Energy 0.399135 Eh
Sum of electronic and zero-point Energies -1625.025729 Eh
Sum of electronic and thermal Energies -1624.994178 Eh
Sum of electronic and thermal Enthalpies -1624.993234 Eh
Sum of electronic and thermal Free Energies -1625.090772 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2299 -1.7878 0.6374 2.9283

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.8328 -179.1878 -198.9285 -1.7642 6.6899 0.8487

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