GENERAL INFO

Title: /vacuum/complexes nme3fecl3bai
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16927
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 3 H 9 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: -1679.20554251 Eh
Zero-point correction 0.128873 Eh
Thermal correction to Energy 0.140856 Eh
Thermal correction to Enthalpy 0.141800 Eh
Thermal correction to Gibbs Free Energy 0.088340 Eh
Sum of electronic and zero-point Energies -1679.076670 Eh
Sum of electronic and thermal Energies -1679.064687 Eh
Sum of electronic and thermal Enthalpies -1679.063743 Eh
Sum of electronic and thermal Free Energies -1679.117202 Eh

Spin

S^2

S**2 before annihilation = 8.7635

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5884 -0.0073 0.0081 6.5885

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6081 -85.8183 -85.8113 -0.0121 0.0211 0.0016

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