GENERAL INFO

Title: /unlig-pdoh2/unlig-pdoh2-15-int6c/unlig-pdoh2-15-int6c-opt unlig-pdoh2-15-int6c-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2655
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C20H20B2O6Pd
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: -1401.10683600 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7977 0.9710 0.0925 2.0453

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.5385 -175.6405 -168.8271 9.0507 -0.8054 -5.6410

JOB |

Energies

Energy Value Units
SCF Done: -1401.10683600 Eh
Zero-point correction 0.365553 Eh
Thermal correction to Energy 0.393995 Eh
Thermal correction to Enthalpy 0.394939 Eh
Thermal correction to Gibbs Free Energy 0.302368 Eh
Sum of electronic and zero-point Energies -1400.741283 Eh
Sum of electronic and thermal Energies -1400.712841 Eh
Sum of electronic and thermal Enthalpies -1400.711897 Eh
Sum of electronic and thermal Free Energies -1400.804468 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7977 0.9710 0.0925 2.0453

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.5386 -175.6404 -168.8271 9.0507 -0.8054 -5.6410

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