GENERAL INFO

Title: /vacuum/complexes sih3-incl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16810
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 3 Cl 2 In 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: 0 1

Full point group
Full point group CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -1213.69546122 Eh
Zero-point correction 0.026843 Eh
Thermal correction to Energy 0.034650 Eh
Thermal correction to Enthalpy 0.035594 Eh
Thermal correction to Gibbs Free Energy -0.009432 Eh
Sum of electronic and zero-point Energies -1213.668619 Eh
Sum of electronic and thermal Energies -1213.660811 Eh
Sum of electronic and thermal Enthalpies -1213.659867 Eh
Sum of electronic and thermal Free Energies -1213.704893 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0320 -4.0367 0.0000 4.0368

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.7903 -56.7083 -64.0429 -0.0135 0.0000 0.0000

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