GENERAL INFO

Title: /9d-mejohnphos/9d-mejohnphos-12-ts-rxt-t1/9d-mejohnphos-12-ts-rxt-t1-opt 9d-mejohnphos-12-ts-rxt-t1-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3029
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C24H26BO4PPd
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: -1722.77681155 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8828 4.3736 -1.1345 7.4178

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.5377 -198.5108 -197.5578 5.9808 -2.8968 -0.8583

JOB |

Energies

Energy Value Units
SCF Done: -1722.77681155 Eh
Zero-point correction 0.438000 Eh
Thermal correction to Energy 0.469056 Eh
Thermal correction to Enthalpy 0.470000 Eh
Thermal correction to Gibbs Free Energy 0.375844 Eh
Sum of electronic and zero-point Energies -1722.338811 Eh
Sum of electronic and thermal Energies -1722.307756 Eh
Sum of electronic and thermal Enthalpies -1722.306812 Eh
Sum of electronic and thermal Free Energies -1722.400968 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8828 4.3736 -1.1346 7.4178

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.5376 -198.5109 -197.5577 5.9809 -2.8969 -0.8583

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