GENERAL INFO

Title: /9e-pcbu3/9e-pcbu3-14-ts-t1-t2 9e-pcbu3-14-ts-t1-t2-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/446
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C22H32BO4PPd
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: -1650.19809355 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1018 -1.7623 1.5879 3.9049

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.5012 -196.9647 -194.8664 1.0285 -4.8909 10.4841

JOB |

Energies

Energy Value Units
SCF Done: -1650.19809355 Eh
Zero-point correction 0.492633 Eh
Thermal correction to Energy 0.524263 Eh
Thermal correction to Enthalpy 0.525207 Eh
Thermal correction to Gibbs Free Energy 0.428717 Eh
Sum of electronic and zero-point Energies -1649.705461 Eh
Sum of electronic and thermal Energies -1649.673831 Eh
Sum of electronic and thermal Enthalpies -1649.672887 Eh
Sum of electronic and thermal Free Energies -1649.769377 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1018 -1.7623 1.5879 3.9049

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.5013 -196.9647 -194.8664 1.0285 -4.8909 10.4841

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