GENERAL INFO

Title: /vacuum/complexes ohgi2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/15942
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: I 2 Hg 1 O 1
Calculation type: Single point Structure
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: -2 1

Full point group
Full point group CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -251.644811948 Eh
Zero-point correction 0.002018 Eh
Thermal correction to Energy 0.008079 Eh
Thermal correction to Enthalpy 0.009023 Eh
Thermal correction to Gibbs Free Energy -0.035139 Eh
Sum of electronic and zero-point Energies -251.642794 Eh
Sum of electronic and thermal Energies -251.636733 Eh
Sum of electronic and thermal Enthalpies -251.635789 Eh
Sum of electronic and thermal Free Energies -251.679951 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0028 -4.7744 0.0000 4.7744

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0910 -128.1885 -119.9931 0.0113 0.0000 0.0000

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