GENERAL INFO

Title: /3g-ptbu2cy/3g-ptbu2cy-12-ts-rxt-t1/3g-ptbu2cy-12-ts-rxt-t1-opt 3g-ptbu2cy-12-ts-rxt-t1-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4697
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C24H40BO4PPd
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: -1731.14442977 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8081 -2.4637 1.8783 5.7197

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.1121 -203.5154 -209.3299 -10.0447 -6.4817 -2.3178

JOB |

Energies

Energy Value Units
SCF Done: -1731.14442977 Eh
Zero-point correction 0.592208 Eh
Thermal correction to Energy 0.627436 Eh
Thermal correction to Enthalpy 0.628380 Eh
Thermal correction to Gibbs Free Energy 0.529623 Eh
Sum of electronic and zero-point Energies -1730.552221 Eh
Sum of electronic and thermal Energies -1730.516994 Eh
Sum of electronic and thermal Enthalpies -1730.516049 Eh
Sum of electronic and thermal Free Energies -1730.614806 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8081 -2.4638 1.8783 5.7198

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.1119 -203.5154 -209.3299 -10.0449 -6.4816 -2.3179

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