GENERAL INFO

Title: /unlig-pdoh2/unlig-pdoh2-00-murxt unlig-pdoh2-00-murxt-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/178
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C20H22B2O8Pd2
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: -1680.38630677 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4202 0.5034 1.0151 1.8168

Quadrupole moment

XX YY ZZ XY XZ YZ
-215.6683 -194.7114 -203.9993 -4.0863 -4.0568 2.1179

JOB |

Energies

Energy Value Units
SCF Done: -1680.38630677 Eh
Zero-point correction 0.395539 Eh
Thermal correction to Energy 0.426859 Eh
Thermal correction to Enthalpy 0.427803 Eh
Thermal correction to Gibbs Free Energy 0.333426 Eh
Sum of electronic and zero-point Energies -1679.990768 Eh
Sum of electronic and thermal Energies -1679.959448 Eh
Sum of electronic and thermal Enthalpies -1679.958504 Eh
Sum of electronic and thermal Free Energies -1680.052881 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4202 0.5034 1.0151 1.8168

Quadrupole moment

XX YY ZZ XY XZ YZ
-215.6684 -194.7113 -203.9994 -4.0864 -4.0567 2.1180

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