GENERAL INFO

Title: /unlig-pdoh2/unlig-pdoh2-06-int2-h2o unlig-pdoh2-06-int2-h2o-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/166
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C20H22B2O7Pd
Calculation type: Geometry optimization Minimum
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: -1477.38543021 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6944 -1.3080 -0.5909 2.2206

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.5516 -187.1086 -188.4946 -6.0850 -9.4632 -13.3024

JOB |

Energies

Energy Value Units
SCF Done: -1477.38543021 Eh
Zero-point correction 0.390774 Eh
Thermal correction to Energy 0.420604 Eh
Thermal correction to Enthalpy 0.421549 Eh
Thermal correction to Gibbs Free Energy 0.327053 Eh
Sum of electronic and zero-point Energies -1476.994656 Eh
Sum of electronic and thermal Energies -1476.964826 Eh
Sum of electronic and thermal Enthalpies -1476.963882 Eh
Sum of electronic and thermal Free Energies -1477.058377 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6944 -1.3080 -0.5909 2.2206

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.5516 -187.1085 -188.4946 -6.0850 -9.4632 -13.3024

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