GENERAL INFO

Title: /unlig-pdoh2/unlig-pdoh2-22-ts-int2-int5t/unlig-pdoh2-22-ts-int2-int5t-opt unlig-pdoh2-22-ts-int2-int5t-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2641
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: -1401.05938171 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9393 -1.2685 -2.3477 3.9699

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.2855 -170.2376 -171.4368 1.0075 4.2395 -7.0267

JOB |

Energies

Energy Value Units
SCF Done: -1401.05938171 Eh
Zero-point correction 0.364169 Eh
Thermal correction to Energy 0.391547 Eh
Thermal correction to Enthalpy 0.392491 Eh
Thermal correction to Gibbs Free Energy 0.305607 Eh
Sum of electronic and zero-point Energies -1400.695212 Eh
Sum of electronic and thermal Energies -1400.667835 Eh
Sum of electronic and thermal Enthalpies -1400.666891 Eh
Sum of electronic and thermal Free Energies -1400.753775 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9392 -1.2685 -2.3477 3.9699

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.2856 -170.2377 -171.4367 1.0075 4.2395 -7.0267

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