GENERAL INFO

Title: /vacuum/complexes nh3fecl3-
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/15992
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 3 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: -1 5

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1561.38461117 Eh
Zero-point correction 0.041346 Eh
Thermal correction to Energy 0.050630 Eh
Thermal correction to Enthalpy 0.051574 Eh
Thermal correction to Gibbs Free Energy 0.002987 Eh
Sum of electronic and zero-point Energies -1561.343266 Eh
Sum of electronic and thermal Energies -1561.333981 Eh
Sum of electronic and thermal Enthalpies -1561.333037 Eh
Sum of electronic and thermal Free Energies -1561.381624 Eh

Spin

S^2

S**2 before annihilation = 6.0088

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0158 -0.5548 5.3176 5.3465

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.2361 -86.5759 -57.8197 -0.0094 0.0034 0.9103

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