GENERAL INFO

Title: /9h-pme3/9h-pme3-00-lpdoh2/9h-pme3-00-lpdoh2-opt 9h-pme3-00-lpdoh2-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2813
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C6H22O4P2Pd2
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: -1479.88793802 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7649 -0.5734 0.8805 1.2997

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2827 -132.2270 -128.1081 15.7967 -3.0660 0.1313

JOB |

Energies

Energy Value Units
SCF Done: -1479.88793802 Eh
Zero-point correction 0.276824 Eh
Thermal correction to Energy 0.302603 Eh
Thermal correction to Enthalpy 0.303547 Eh
Thermal correction to Gibbs Free Energy 0.220331 Eh
Sum of electronic and zero-point Energies -1479.611114 Eh
Sum of electronic and thermal Energies -1479.585335 Eh
Sum of electronic and thermal Enthalpies -1479.584391 Eh
Sum of electronic and thermal Free Energies -1479.667607 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7649 -0.5734 0.8805 1.2997

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2826 -132.2270 -128.1082 15.7967 -3.0661 0.1313

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