GENERAL INFO

Title: /vacuum/complexes nhcfecl3-
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/15973
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: -1731.02532393 Eh
Zero-point correction 0.076144 Eh
Thermal correction to Energy 0.087657 Eh
Thermal correction to Enthalpy 0.088601 Eh
Thermal correction to Gibbs Free Energy 0.033623 Eh
Sum of electronic and zero-point Energies -1730.949180 Eh
Sum of electronic and thermal Energies -1730.937667 Eh
Sum of electronic and thermal Enthalpies -1730.936723 Eh
Sum of electronic and thermal Free Energies -1730.991701 Eh

Spin

S^2

S**2 before annihilation = 6.0178

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.3335 -0.0002 0.9926 11.3768

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9796 -103.4249 -106.6265 -0.0022 7.5071 -0.0047

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