GENERAL INFO

Title: /unlig-pdoh2/unlig-pdoh2-12-ts-int2-int5c/unlig-pdoh2-12-ts-int2-int5c-opt unlig-pdoh2-12-ts-int2-int5c-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2661
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C20H20B2O6Pd
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: -1401.06442798 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2479 0.5642 -1.4764 2.7479

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.2230 -171.2403 -168.3384 -0.9094 4.4916 -0.2261

JOB |

Energies

Energy Value Units
SCF Done: -1401.06442798 Eh
Zero-point correction 0.364827 Eh
Thermal correction to Energy 0.391829 Eh
Thermal correction to Enthalpy 0.392773 Eh
Thermal correction to Gibbs Free Energy 0.305770 Eh
Sum of electronic and zero-point Energies -1400.699601 Eh
Sum of electronic and thermal Energies -1400.672599 Eh
Sum of electronic and thermal Enthalpies -1400.671655 Eh
Sum of electronic and thermal Free Energies -1400.758658 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2479 0.5642 -1.4764 2.7479

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.2230 -171.2402 -168.3384 -0.9095 4.4915 -0.2260

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