GENERAL INFO

Title: /vacuum/complexes nh2fecl3-bai
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16947
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 2 Cl 3 Fe 1 N 1
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: -2 5

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1560.68319298 Eh
Zero-point correction 0.025746 Eh
Thermal correction to Energy 0.035329 Eh
Thermal correction to Enthalpy 0.036273 Eh
Thermal correction to Gibbs Free Energy -0.013631 Eh
Sum of electronic and zero-point Energies -1560.660978 Eh
Sum of electronic and thermal Energies -1560.651396 Eh
Sum of electronic and thermal Enthalpies -1560.650451 Eh
Sum of electronic and thermal Free Energies -1560.700355 Eh

Spin

S^2

S**2 before annihilation = 6.0089

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3084 -0.6391 1.2328 1.4224

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6847 -95.7877 -86.9673 -0.3927 -2.9848 -3.4298

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