GENERAL INFO

Title: /vacuum/complexes sih3-auph3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16357
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 6 Au 1 P 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 C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -770.269784210 Eh
Zero-point correction 0.051681 Eh
Thermal correction to Energy 0.059252 Eh
Thermal correction to Enthalpy 0.060196 Eh
Thermal correction to Gibbs Free Energy 0.017270 Eh
Sum of electronic and zero-point Energies -770.218103 Eh
Sum of electronic and thermal Energies -770.210532 Eh
Sum of electronic and thermal Enthalpies -770.209588 Eh
Sum of electronic and thermal Free Energies -770.252515 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9703 0.0009 0.0002 5.9703

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.3985 -54.5116 -54.5118 0.0094 0.0007 0.0002

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