GENERAL INFO

Title: /3c-pipr3/3c-pipr3-23-ts-c5-c6/3c-pipr3-23-ts-c5-c6-opt 3c-pipr3-23-ts-c5-c6-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4987
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C19H34BO5PPd
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: -1612.48772204 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5047 4.1135 -2.0444 5.7778

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.2183 -184.1349 -179.6173 -6.9223 4.9482 -6.2755

JOB |

Energies

Energy Value Units
SCF Done: -1612.48772204 Eh
Zero-point correction 0.493529 Eh
Thermal correction to Energy 0.526833 Eh
Thermal correction to Enthalpy 0.527777 Eh
Thermal correction to Gibbs Free Energy 0.431383 Eh
Sum of electronic and zero-point Energies -1611.994193 Eh
Sum of electronic and thermal Energies -1611.960889 Eh
Sum of electronic and thermal Enthalpies -1611.959945 Eh
Sum of electronic and thermal Free Energies -1612.056339 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5048 4.1135 -2.0444 5.7779

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.2182 -184.1348 -179.6173 -6.9223 4.9482 -6.2756

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