GENERAL INFO

Title: /vacuum/complexes fenilfecl3-
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16138
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 6 H 5 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: -2 5

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1736.38921904 Eh
Zero-point correction 0.090549 Eh
Thermal correction to Energy 0.103062 Eh
Thermal correction to Enthalpy 0.104006 Eh
Thermal correction to Gibbs Free Energy 0.045194 Eh
Sum of electronic and zero-point Energies -1736.298670 Eh
Sum of electronic and thermal Energies -1736.286157 Eh
Sum of electronic and thermal Enthalpies -1736.285213 Eh
Sum of electronic and thermal Free Energies -1736.344025 Eh

Spin

S^2

S**2 before annihilation = 6.0134

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7456 -0.1783 0.0487 7.7478

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.0292 -126.5954 -127.8052 -1.3208 0.4293 -0.1294

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