GENERAL INFO

Title: /unlig-pdoh2/unlig-pdoh2-25-int6t/unlig-pdoh2-25-int6t-opt unlig-pdoh2-25-int6t-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2635
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: -1401.06475890 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8834 1.6723 -0.6883 2.6110

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.2819 -173.0129 -170.9682 -1.2000 -4.9003 0.0770

JOB |

Energies

Energy Value Units
SCF Done: -1401.06475890 Eh
Zero-point correction 0.364727 Eh
Thermal correction to Energy 0.392966 Eh
Thermal correction to Enthalpy 0.393911 Eh
Thermal correction to Gibbs Free Energy 0.301817 Eh
Sum of electronic and zero-point Energies -1400.700031 Eh
Sum of electronic and thermal Energies -1400.671793 Eh
Sum of electronic and thermal Enthalpies -1400.670848 Eh
Sum of electronic and thermal Free Energies -1400.762942 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8834 1.6723 -0.6882 2.6110

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.2819 -173.0129 -170.9681 -1.2000 -4.9004 0.0771

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