GENERAL INFO

Title: /3h-ptbu3/3h-ptbu3-90-ts-hc1-hc2/3h-ptbu3-90-ts-hc1-hc2-opt 3h-ptbu3-90-ts-hc1-hc2-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4579
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C32H44BO3PPd
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: -1962.72079238 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9772 -4.3071 2.3642 6.9938

Quadrupole moment

XX YY ZZ XY XZ YZ
-230.7466 -258.5648 -244.0626 0.4907 -2.4225 9.6939

JOB |

Energies

Energy Value Units
SCF Done: -1962.72079238 Eh
Zero-point correction 0.675371 Eh
Thermal correction to Energy 0.716491 Eh
Thermal correction to Enthalpy 0.717435 Eh
Thermal correction to Gibbs Free Energy 0.606846 Eh
Sum of electronic and zero-point Energies -1962.045421 Eh
Sum of electronic and thermal Energies -1962.004302 Eh
Sum of electronic and thermal Enthalpies -1962.003358 Eh
Sum of electronic and thermal Free Energies -1962.113946 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9773 -4.3070 2.3642 6.9938

Quadrupole moment

XX YY ZZ XY XZ YZ
-230.7475 -258.5650 -244.0628 0.4906 -2.4224 9.6938

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