GENERAL INFO

Title: /3j-iprjohnphos/3j-iprjohnphos-17-ts-t2-t3/3j-iprjohnphos-17-ts-t2-t3-opt 3j-iprjohnphos-17-ts-t2-t3-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4471
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C28H36BO5PPd
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: -1956.02016299 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3190 0.1985 1.3200 2.6757

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.2792 -225.3708 -242.3133 -2.2414 -1.6871 11.3132

JOB |

Energies

Energy Value Units
SCF Done: -1956.02016299 Eh
Zero-point correction 0.572421 Eh
Thermal correction to Energy 0.612512 Eh
Thermal correction to Enthalpy 0.613456 Eh
Thermal correction to Gibbs Free Energy 0.500026 Eh
Sum of electronic and zero-point Energies -1955.447742 Eh
Sum of electronic and thermal Energies -1955.407651 Eh
Sum of electronic and thermal Enthalpies -1955.406707 Eh
Sum of electronic and thermal Free Energies -1955.520137 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3190 0.1985 1.3200 2.6757

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.2796 -225.3707 -242.3133 -2.2413 -1.6871 11.3132

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