GENERAL INFO

Title: /3g-ptbu2cy/3g-ptbu2cy-04-ts-c1-c2/3g-ptbu2cy-04-ts-c1-c2-opt 3g-ptbu2cy-04-ts-c1-c2-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4713
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: -1731.14086752 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8831 4.3842 -2.1054 4.9430

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.3302 -212.8765 -212.3223 -5.5226 -4.5982 0.8034

JOB |

Energies

Energy Value Units
SCF Done: -1731.14086752 Eh
Zero-point correction 0.591440 Eh
Thermal correction to Energy 0.627071 Eh
Thermal correction to Enthalpy 0.628015 Eh
Thermal correction to Gibbs Free Energy 0.529178 Eh
Sum of electronic and zero-point Energies -1730.549427 Eh
Sum of electronic and thermal Energies -1730.513797 Eh
Sum of electronic and thermal Enthalpies -1730.512853 Eh
Sum of electronic and thermal Free Energies -1730.611689 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8831 4.3842 -2.1054 4.9430

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.3302 -212.8764 -212.3223 -5.5224 -4.5982 0.8035

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