GENERAL INFO

Title: /unlig-pdoh2/unlig-pdoh2-33-ts-int6c-re/unlig-pdoh2-33-ts-int6c-re-opt unlig-pdoh2-33-ts-int6c-re-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2619
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: -1401.09058334 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2337 -0.2906 1.2812 1.3344

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.7201 -171.3721 -166.2138 6.5274 -2.5578 3.5048

JOB |

Energies

Energy Value Units
SCF Done: -1401.09058334 Eh
Zero-point correction 0.364294 Eh
Thermal correction to Energy 0.392505 Eh
Thermal correction to Enthalpy 0.393449 Eh
Thermal correction to Gibbs Free Energy 0.301902 Eh
Sum of electronic and zero-point Energies -1400.726290 Eh
Sum of electronic and thermal Energies -1400.698078 Eh
Sum of electronic and thermal Enthalpies -1400.697134 Eh
Sum of electronic and thermal Free Energies -1400.788682 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2337 -0.2906 1.2812 1.3343

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.7198 -171.3720 -166.2138 6.5274 -2.5578 3.5048

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