GENERAL INFO

Title: /unlig-pdoh2/unlig-pdoh2-27-ts-int6t-int7t/unlig-pdoh2-27-ts-int6t-int7t-opt unlig-pdoh2-27-ts-int6t-int7t-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2631
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C20H22B2O7Pd
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: -1477.35565320 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9057 1.3257 0.5400 1.6939

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.5173 -186.6155 -178.4075 0.2257 -6.2751 -4.9054

JOB |

Energies

Energy Value Units
SCF Done: -1477.35565321 Eh
Zero-point correction 0.388219 Eh
Thermal correction to Energy 0.418682 Eh
Thermal correction to Enthalpy 0.419626 Eh
Thermal correction to Gibbs Free Energy 0.325151 Eh
Sum of electronic and zero-point Energies -1476.967434 Eh
Sum of electronic and thermal Energies -1476.936971 Eh
Sum of electronic and thermal Enthalpies -1476.936027 Eh
Sum of electronic and thermal Free Energies -1477.030502 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9056 1.3257 0.5400 1.6939

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.5171 -186.6152 -178.4075 0.2255 -6.2750 -4.9055

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