GENERAL INFO

Title: /vacuum/complexes imidazolfecl3bai
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16965
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: 0 6

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1730.93928300 Eh
Zero-point correction 0.077238 Eh
Thermal correction to Energy 0.087328 Eh
Thermal correction to Enthalpy 0.088272 Eh
Thermal correction to Gibbs Free Energy 0.037184 Eh
Sum of electronic and zero-point Energies -1730.862045 Eh
Sum of electronic and thermal Energies -1730.851955 Eh
Sum of electronic and thermal Enthalpies -1730.851011 Eh
Sum of electronic and thermal Free Energies -1730.902099 Eh

Spin

S^2

S**2 before annihilation = 8.7639

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.1139 0.9085 0.0205 10.1547

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.4589 -83.2934 -93.5308 3.8870 0.1266 -0.0212

Report data Creative Commons License
This HTML file Creative Commons License