GENERAL INFO

Title: /unlig-pdoh2/unlig-pdoh2-07-ts-int2-int3 unlig-pdoh2-07-ts-int2-int3-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/164
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: -1477.35491968 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2457 -4.2880 -0.2966 4.3053

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.1117 -200.0186 -175.6673 0.8445 -3.3359 7.3293

JOB |

Energies

Energy Value Units
SCF Done: -1477.35491968 Eh
Zero-point correction 0.388309 Eh
Thermal correction to Energy 0.418715 Eh
Thermal correction to Enthalpy 0.419659 Eh
Thermal correction to Gibbs Free Energy 0.324750 Eh
Sum of electronic and zero-point Energies -1476.966610 Eh
Sum of electronic and thermal Energies -1476.936205 Eh
Sum of electronic and thermal Enthalpies -1476.935261 Eh
Sum of electronic and thermal Free Energies -1477.030170 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2458 -4.2880 -0.2966 4.3053

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.1116 -200.0189 -175.6674 0.8444 -3.3359 7.3293

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