GENERAL INFO

Title: /vacuum/complexes sime3aucl3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16800
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 3 H 9 Cl 3 Au 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: -1925.85841106 Eh
Zero-point correction 0.115428 Eh
Thermal correction to Energy 0.130058 Eh
Thermal correction to Enthalpy 0.131002 Eh
Thermal correction to Gibbs Free Energy 0.071781 Eh
Sum of electronic and zero-point Energies -1925.742983 Eh
Sum of electronic and thermal Energies -1925.728353 Eh
Sum of electronic and thermal Enthalpies -1925.727409 Eh
Sum of electronic and thermal Free Energies -1925.786630 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4912 0.2322 -0.0002 8.4944

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.7194 -121.2371 -102.3370 0.2951 0.0005 0.0006

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