GENERAL INFO

Title: /3g-ptbu2cy/3g-ptbu2cy-23-ts-c5-c6/3g-ptbu2cy-23-ts-c5-c6-opt 3g-ptbu2cy-23-ts-c5-c6-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4675
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: -1807.45269238 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5108 -3.3982 1.9783 5.2714

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.6234 -217.5467 -212.6755 8.7856 -2.2043 -5.8381

JOB |

Energies

Energy Value Units
SCF Done: -1807.45269238 Eh
Zero-point correction 0.613005 Eh
Thermal correction to Energy 0.650425 Eh
Thermal correction to Enthalpy 0.651369 Eh
Thermal correction to Gibbs Free Energy 0.547626 Eh
Sum of electronic and zero-point Energies -1806.839688 Eh
Sum of electronic and thermal Energies -1806.802268 Eh
Sum of electronic and thermal Enthalpies -1806.801323 Eh
Sum of electronic and thermal Free Energies -1806.905066 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5108 -3.3982 1.9782 5.2713

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.6236 -217.5466 -212.6756 8.7856 -2.2045 -5.8382

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