GENERAL INFO

Title: /3a-pph3/3a-pph3-17-ts-t2-t3/3a-pph3-17-ts-t2-t3-opt 3a-pph3-17-ts-t2-t3-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5185
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: -1951.22238305 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1969 2.5120 0.7927 4.1423

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.7163 -223.5445 -213.9986 -0.0768 4.7546 7.1035

JOB |

Energies

Energy Value Units
SCF Done: -1951.22238305 Eh
Zero-point correction 0.487170 Eh
Thermal correction to Energy 0.524061 Eh
Thermal correction to Enthalpy 0.525005 Eh
Thermal correction to Gibbs Free Energy 0.414496 Eh
Sum of electronic and zero-point Energies -1950.735213 Eh
Sum of electronic and thermal Energies -1950.698322 Eh
Sum of electronic and thermal Enthalpies -1950.697378 Eh
Sum of electronic and thermal Free Energies -1950.807887 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1969 2.5120 0.7927 4.1423

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.7162 -223.5445 -213.9986 -0.0768 4.7545 7.1035

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