GENERAL INFO

Title: /vacuum/complexes nme3fecl3-bai
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16928
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: -1 5

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1679.32174453 Eh
Zero-point correction 0.127305 Eh
Thermal correction to Energy 0.139719 Eh
Thermal correction to Enthalpy 0.140663 Eh
Thermal correction to Gibbs Free Energy 0.086130 Eh
Sum of electronic and zero-point Energies -1679.194439 Eh
Sum of electronic and thermal Energies -1679.182025 Eh
Sum of electronic and thermal Enthalpies -1679.181081 Eh
Sum of electronic and thermal Free Energies -1679.235614 Eh

Spin

S^2

S**2 before annihilation = 6.0087

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2864 -0.6316 0.0240 7.3137

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5948 -104.4914 -105.2903 3.0993 -0.0860 -0.0240

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