GENERAL INFO

Title: /vacuum/complexes nh3fecl3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/15991
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: 0 6

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1561.26458332 Eh
Zero-point correction 0.042814 Eh
Thermal correction to Energy 0.051578 Eh
Thermal correction to Enthalpy 0.052522 Eh
Thermal correction to Gibbs Free Energy 0.005116 Eh
Sum of electronic and zero-point Energies -1561.221769 Eh
Sum of electronic and thermal Energies -1561.213005 Eh
Sum of electronic and thermal Enthalpies -1561.212061 Eh
Sum of electronic and thermal Free Energies -1561.259467 Eh

Spin

S^2

S**2 before annihilation = 8.7639

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 -0.0005 6.0137 6.0137

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.4185 -67.4178 -47.4225 -0.0007 0.0010 0.0008

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