GENERAL INFO

Title: /vacuum/complexes sih3-gacl3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16812
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 3 Cl 3 Ga 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 C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1674.23804382 Eh
Zero-point correction 0.027882 Eh
Thermal correction to Energy 0.037311 Eh
Thermal correction to Enthalpy 0.038256 Eh
Thermal correction to Gibbs Free Energy -0.009084 Eh
Sum of electronic and zero-point Energies -1674.210162 Eh
Sum of electronic and thermal Energies -1674.200732 Eh
Sum of electronic and thermal Enthalpies -1674.199788 Eh
Sum of electronic and thermal Free Energies -1674.247128 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5776 0.0008 0.0013 2.5776

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4845 -83.5088 -83.5017 -0.0024 -0.0037 0.0004

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