GENERAL INFO

Title: /unlig-pdoh2/unlig-pdoh2-13-int5c/unlig-pdoh2-13-int5c-opt unlig-pdoh2-13-int5c-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2659
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: -1401.08779543 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8260 -0.5801 -0.2401 2.8949

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.5293 -165.4902 -172.3528 -2.0559 8.6167 6.8298

JOB |

Energies

Energy Value Units
SCF Done: -1401.08779543 Eh
Zero-point correction 0.365151 Eh
Thermal correction to Energy 0.392796 Eh
Thermal correction to Enthalpy 0.393740 Eh
Thermal correction to Gibbs Free Energy 0.306216 Eh
Sum of electronic and zero-point Energies -1400.722645 Eh
Sum of electronic and thermal Energies -1400.694999 Eh
Sum of electronic and thermal Enthalpies -1400.694055 Eh
Sum of electronic and thermal Free Energies -1400.781579 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8259 -0.5800 -0.2401 2.8948

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.5295 -165.4904 -172.3528 -2.0558 8.6167 6.8299

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