GENERAL INFO

Title: /9d-mejohnphos/9d-mejohnphos-20-ts-t3-t4 9d-mejohnphos-20-ts-t3-t4-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/491
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C24H25O2PPd
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: -1547.02672987 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6380 -1.7874 0.3951 3.2109

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.2026 -166.4939 -184.6875 -2.4519 5.6260 -0.2318

JOB |

Energies

Energy Value Units
SCF Done: -1547.02672987 Eh
Zero-point correction 0.408531 Eh
Thermal correction to Energy 0.437241 Eh
Thermal correction to Enthalpy 0.438185 Eh
Thermal correction to Gibbs Free Energy 0.347032 Eh
Sum of electronic and zero-point Energies -1546.618199 Eh
Sum of electronic and thermal Energies -1546.589489 Eh
Sum of electronic and thermal Enthalpies -1546.588545 Eh
Sum of electronic and thermal Free Energies -1546.679698 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6380 -1.7874 0.3951 3.2109

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.2027 -166.4939 -184.6875 -2.4519 5.6261 -0.2318

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