GENERAL INFO

Title: /unlig-pdoh2/unlig-pdoh2-17-ts-int6c-int7c/unlig-pdoh2-17-ts-int6c-int7c-opt unlig-pdoh2-17-ts-int6c-int7c-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2651
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: -1477.39621132 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7614 -1.5439 0.6040 3.2208

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.5034 -191.2829 -170.9444 -1.4236 1.0833 -3.2501

JOB |

Energies

Energy Value Units
SCF Done: -1477.39621132 Eh
Zero-point correction 0.388836 Eh
Thermal correction to Energy 0.419497 Eh
Thermal correction to Enthalpy 0.420441 Eh
Thermal correction to Gibbs Free Energy 0.324918 Eh
Sum of electronic and zero-point Energies -1477.007375 Eh
Sum of electronic and thermal Energies -1476.976715 Eh
Sum of electronic and thermal Enthalpies -1476.975771 Eh
Sum of electronic and thermal Free Energies -1477.071293 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7613 -1.5439 0.6040 3.2208

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.5034 -191.2829 -170.9445 -1.4236 1.0832 -3.2501

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