GENERAL INFO

Title: /9c-etjohnphos/9c-etjohnphos-04-ts-c1-c2/9c-etjohnphos-04-ts-c1-c2-opt 9c-etjohnphos-04-ts-c1-c2-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3105
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C26H30BO4PPd
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: -1801.24487632 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8064 -4.4652 0.1341 4.5394

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.6867 -210.8973 -214.6414 3.4543 3.1605 -0.5982

JOB |

Energies

Energy Value Units
SCF Done: -1801.24487632 Eh
Zero-point correction 0.492071 Eh
Thermal correction to Energy 0.526771 Eh
Thermal correction to Enthalpy 0.527716 Eh
Thermal correction to Gibbs Free Energy 0.425344 Eh
Sum of electronic and zero-point Energies -1800.752806 Eh
Sum of electronic and thermal Energies -1800.718105 Eh
Sum of electronic and thermal Enthalpies -1800.717161 Eh
Sum of electronic and thermal Free Energies -1800.819533 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8064 -4.4651 0.1341 4.5394

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.6867 -210.8973 -214.6414 3.4543 3.1606 -0.5982

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