GENERAL INFO

Title: /3g-ptbu2cy/3g-ptbu2cy-07-ts-c2-c3/3g-ptbu2cy-07-ts-c2-c3-opt 3g-ptbu2cy-07-ts-c2-c3-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4707
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: -1807.49769425 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1227 4.6689 -0.0694 4.6711

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.2752 -215.1918 -213.5084 6.0530 4.2277 2.8955

JOB |

Energies

Energy Value Units
SCF Done: -1807.49769425 Eh
Zero-point correction 0.617934 Eh
Thermal correction to Energy 0.655449 Eh
Thermal correction to Enthalpy 0.656393 Eh
Thermal correction to Gibbs Free Energy 0.552482 Eh
Sum of electronic and zero-point Energies -1806.879760 Eh
Sum of electronic and thermal Energies -1806.842245 Eh
Sum of electronic and thermal Enthalpies -1806.841301 Eh
Sum of electronic and thermal Free Energies -1806.945212 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1228 4.6689 -0.0694 4.6711

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.2750 -215.1918 -213.5083 6.0531 4.2277 2.8955

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