GENERAL INFO

Title: /vacuum/complexes cnfecl3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16181
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 1 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 6

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1597.63353998 Eh
Zero-point correction 0.010820 Eh
Thermal correction to Energy 0.019604 Eh
Thermal correction to Enthalpy 0.020548 Eh
Thermal correction to Gibbs Free Energy -0.026991 Eh
Sum of electronic and zero-point Energies -1597.622720 Eh
Sum of electronic and thermal Energies -1597.613936 Eh
Sum of electronic and thermal Enthalpies -1597.612992 Eh
Sum of electronic and thermal Free Energies -1597.660531 Eh

Spin

S^2

S**2 before annihilation = 8.7644

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9568 0.0172 -0.0312 2.9570

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5526 -78.7996 -78.7980 0.0763 -0.1391 0.0005

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