GENERAL INFO

Title: /3a-pph3/3a-pph3-23-ts-c5-c6/3a-pph3-23-ts-c5-c6-opt 3a-pph3-23-ts-c5-c6-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5173
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C28H28BO5PPd
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: -1951.22406167 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5168 4.9496 -2.2463 5.9899

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.1155 -230.5680 -217.9644 -3.9297 3.7571 -4.7235

JOB |

Energies

Energy Value Units
SCF Done: -1951.22406167 Eh
Zero-point correction 0.484399 Eh
Thermal correction to Energy 0.519409 Eh
Thermal correction to Enthalpy 0.520354 Eh
Thermal correction to Gibbs Free Energy 0.416193 Eh
Sum of electronic and zero-point Energies -1950.739662 Eh
Sum of electronic and thermal Energies -1950.704652 Eh
Sum of electronic and thermal Enthalpies -1950.703708 Eh
Sum of electronic and thermal Free Energies -1950.807869 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5168 4.9496 -2.2463 5.9899

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.1152 -230.5679 -217.9641 -3.9297 3.7568 -4.7235

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