GENERAL INFO

Title: /vacuum/complexes sih3-aucl3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16819
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 3 Cl 3 Au 1 Si 1
Calculation type: Single point TS
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: -1807.86612457 Eh
Zero-point correction 0.028450 Eh
Thermal correction to Energy 0.037830 Eh
Thermal correction to Enthalpy 0.038774 Eh
Thermal correction to Gibbs Free Energy -0.009259 Eh
Sum of electronic and zero-point Energies -1807.837674 Eh
Sum of electronic and thermal Energies -1807.828294 Eh
Sum of electronic and thermal Enthalpies -1807.827350 Eh
Sum of electronic and thermal Free Energies -1807.875384 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0442 1.3553 -0.0004 5.2231

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3285 -100.9347 -82.3123 0.1207 0.0011 0.0003

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