GENERAL INFO

Title: /vacuum/complexes sih3-hgi2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16811
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 3 I 2 Hg 1 Si 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: -1 1

Full point group
Full point group CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -467.870439522 Eh
Zero-point correction 0.024994 Eh
Thermal correction to Energy 0.033818 Eh
Thermal correction to Enthalpy 0.034762 Eh
Thermal correction to Gibbs Free Energy -0.017686 Eh
Sum of electronic and zero-point Energies -467.845445 Eh
Sum of electronic and thermal Energies -467.836621 Eh
Sum of electronic and thermal Enthalpies -467.835677 Eh
Sum of electronic and thermal Free Energies -467.888126 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1503 2.9934 0.0000 2.9972

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.8121 -104.1823 -87.5988 0.1959 0.0000 0.0000

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