GENERAL INFO

Title: /3g-ptbu2cy/3g-ptbu2cy-25-ts-t5-t6/3g-ptbu2cy-25-ts-t5-t6-opt 3g-ptbu2cy-25-ts-t5-t6-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4671
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C24H42BO5PPd
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: -1807.44938089 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0911 2.2182 -0.7847 3.1478

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.8228 -219.0396 -211.5643 -1.2121 -4.8179 -6.0245

JOB |

Energies

Energy Value Units
SCF Done: -1807.44938089 Eh
Zero-point correction 0.612972 Eh
Thermal correction to Energy 0.650671 Eh
Thermal correction to Enthalpy 0.651616 Eh
Thermal correction to Gibbs Free Energy 0.546167 Eh
Sum of electronic and zero-point Energies -1806.836409 Eh
Sum of electronic and thermal Energies -1806.798710 Eh
Sum of electronic and thermal Enthalpies -1806.797765 Eh
Sum of electronic and thermal Free Energies -1806.903214 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0911 2.2181 -0.7846 3.1477

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.8227 -219.0395 -211.5642 -1.2119 -4.8183 -6.0245

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