GENERAL INFO

Title: /vacuum/complexes imidazolaucl3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16971
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 3 H 4 Cl 3 Au 1 N 2
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: -1742.67527322 Eh
Zero-point correction 0.077645 Eh
Thermal correction to Energy 0.088350 Eh
Thermal correction to Enthalpy 0.089294 Eh
Thermal correction to Gibbs Free Energy 0.037939 Eh
Sum of electronic and zero-point Energies -1742.597628 Eh
Sum of electronic and thermal Energies -1742.586924 Eh
Sum of electronic and thermal Enthalpies -1742.585979 Eh
Sum of electronic and thermal Free Energies -1742.637334 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.3128 -1.0247 -0.4499 11.3680

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.3722 -97.3432 -92.8626 -4.5429 -1.8793 4.4113

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