GENERAL INFO

Title: /2g-pcy3/2g-pcy3-12-ts-rxt-t1 2g-pcy3-12-ts-rxt-t1-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1841
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C28H44BO4PPd
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: -1885.71234583 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2331 3.1184 -1.8955 6.3799

Quadrupole moment

XX YY ZZ XY XZ YZ
-228.5428 -231.7793 -230.6401 9.1892 6.6253 -1.8198

JOB |

Energies

Energy Value Units
SCF Done: -1885.71234583 Eh
Zero-point correction 0.666748 Eh
Thermal correction to Energy 0.703281 Eh
Thermal correction to Enthalpy 0.704225 Eh
Thermal correction to Gibbs Free Energy 0.598821 Eh
Sum of electronic and zero-point Energies -1885.045598 Eh
Sum of electronic and thermal Energies -1885.009065 Eh
Sum of electronic and thermal Enthalpies -1885.008121 Eh
Sum of electronic and thermal Free Energies -1885.113525 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2331 3.1184 -1.8955 6.3799

Quadrupole moment

XX YY ZZ XY XZ YZ
-228.5429 -231.7791 -230.6400 9.1892 6.6252 -1.8199

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