GENERAL INFO

Title: /2j-ptbu3/2j-ptbu3-79-ts-hc3-pd0boh3 2j-ptbu3-79-ts-hc3-pd0boh3-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1585
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: -1962.72798617 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9047 -1.5761 0.7619 4.2792

Quadrupole moment

XX YY ZZ XY XZ YZ
-250.3891 -247.1943 -238.6117 2.0196 -3.6678 1.7774

JOB |

Energies

Energy Value Units
SCF Done: -1962.72798617 Eh
Zero-point correction 0.673886 Eh
Thermal correction to Energy 0.716345 Eh
Thermal correction to Enthalpy 0.717289 Eh
Thermal correction to Gibbs Free Energy 0.599637 Eh
Sum of electronic and zero-point Energies -1962.054100 Eh
Sum of electronic and thermal Energies -1962.011641 Eh
Sum of electronic and thermal Enthalpies -1962.010697 Eh
Sum of electronic and thermal Free Energies -1962.128350 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9047 -1.5761 0.7619 4.2792

Quadrupole moment

XX YY ZZ XY XZ YZ
-250.3892 -247.1944 -238.6116 2.0196 -3.6678 1.7772

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