GENERAL INFO

Title: /vacuum/complexes brfecl3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16238
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: Br 1 Cl 3 Fe 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: -1518.22181362 Eh
Zero-point correction 0.004203 Eh
Thermal correction to Energy 0.012208 Eh
Thermal correction to Enthalpy 0.013152 Eh
Thermal correction to Gibbs Free Energy -0.033685 Eh
Sum of electronic and zero-point Energies -1518.217611 Eh
Sum of electronic and thermal Energies -1518.209605 Eh
Sum of electronic and thermal Enthalpies -1518.208661 Eh
Sum of electronic and thermal Free Energies -1518.255499 Eh

Spin

S^2

S**2 before annihilation = 8.7632

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5021 -0.0001 -0.0015 1.5021

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0845 -84.2152 -84.1965 0.0014 -0.0067 0.0001

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