GENERAL INFO

Title: /vacuum/complexes imidazolgacl3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16964
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 3 H 4 Cl 3 Ga 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: -1609.09882795 Eh
Zero-point correction 0.077516 Eh
Thermal correction to Energy 0.087466 Eh
Thermal correction to Enthalpy 0.088411 Eh
Thermal correction to Gibbs Free Energy 0.039587 Eh
Sum of electronic and zero-point Energies -1609.021312 Eh
Sum of electronic and thermal Energies -1609.011362 Eh
Sum of electronic and thermal Enthalpies -1609.010417 Eh
Sum of electronic and thermal Free Energies -1609.059241 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.6649 1.0191 0.0235 10.7135

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.8227 -79.3684 -90.0063 3.8408 0.5543 -0.1503

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