GENERAL INFO

Title: /3c-pipr3/3c-pipr3-07-ts-c2-c3/3c-pipr3-07-ts-c2-c3-opt 3c-pipr3-07-ts-c2-c3-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5019
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: -1612.53177921 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9447 4.2603 1.6817 4.9760

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.3760 -183.4738 -181.3569 -6.3677 -0.2469 1.4358

JOB |

Energies

Energy Value Units
SCF Done: -1612.53177921 Eh
Zero-point correction 0.498806 Eh
Thermal correction to Energy 0.532245 Eh
Thermal correction to Enthalpy 0.533189 Eh
Thermal correction to Gibbs Free Energy 0.436030 Eh
Sum of electronic and zero-point Energies -1612.032973 Eh
Sum of electronic and thermal Energies -1611.999534 Eh
Sum of electronic and thermal Enthalpies -1611.998590 Eh
Sum of electronic and thermal Free Energies -1612.095750 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9447 4.2603 1.6817 4.9760

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.3762 -183.4738 -181.3569 -6.3678 -0.2468 1.4358

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