GENERAL INFO

Title: /vacuum/complexes imidazolfecl3-bai
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16966
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 3 H 4 Cl 3 Fe 1 N 2
Calculation type: Single point Structure
Method(s): UB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: -1 5

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1731.04819523 Eh
Zero-point correction 0.075535 Eh
Thermal correction to Energy 0.087250 Eh
Thermal correction to Enthalpy 0.088194 Eh
Thermal correction to Gibbs Free Energy 0.032011 Eh
Sum of electronic and zero-point Energies -1730.972660 Eh
Sum of electronic and thermal Energies -1730.960945 Eh
Sum of electronic and thermal Enthalpies -1730.960001 Eh
Sum of electronic and thermal Free Energies -1731.016184 Eh

Spin

S^2

S**2 before annihilation = 6.0091

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.9973 0.1091 0.2347 12.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9365 -103.9275 -111.2100 3.9242 0.7755 -1.2151

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