GENERAL INFO

Title: /9g-pet3/9g-pet3-02-ts-rxt-c1/9g-pet3-02-ts-rxt-c1-opt 9g-pet3-02-ts-rxt-c1-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2869
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C16H26BO4PPd
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: -1418.47620599 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2044 4.7376 -1.0889 4.8654

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.9808 -157.7550 -150.6096 -2.7444 -6.0711 -6.7801

JOB |

Energies

Energy Value Units
SCF Done: -1418.47620599 Eh
Zero-point correction 0.389747 Eh
Thermal correction to Energy 0.417229 Eh
Thermal correction to Enthalpy 0.418173 Eh
Thermal correction to Gibbs Free Energy 0.333068 Eh
Sum of electronic and zero-point Energies -1418.086459 Eh
Sum of electronic and thermal Energies -1418.058977 Eh
Sum of electronic and thermal Enthalpies -1418.058033 Eh
Sum of electronic and thermal Free Energies -1418.143138 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2044 4.7376 -1.0889 4.8654

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.9809 -157.7550 -150.6096 -2.7444 -6.0711 -6.7801

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