GENERAL INFO

Title: /vacuum/complexes imidazolzncl3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16956
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 3 H 4 Cl 3 N 2 Zn 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: -1834.24748466 Eh
Zero-point correction 0.075569 Eh
Thermal correction to Energy 0.086338 Eh
Thermal correction to Enthalpy 0.087282 Eh
Thermal correction to Gibbs Free Energy 0.035845 Eh
Sum of electronic and zero-point Energies -1834.171916 Eh
Sum of electronic and thermal Energies -1834.161146 Eh
Sum of electronic and thermal Enthalpies -1834.160202 Eh
Sum of electronic and thermal Free Energies -1834.211639 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.2422 0.7629 0.1039 12.2664

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6821 -101.4103 -109.8181 3.1111 1.1232 -0.5215

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