GENERAL INFO

Title: /vacuum/complexes fenilomefecl3-bai
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17022
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 7 H 7 Cl 3 Fe 1 O 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: -1850.91547990 Eh
Zero-point correction 0.123069 Eh
Thermal correction to Energy 0.137381 Eh
Thermal correction to Enthalpy 0.138325 Eh
Thermal correction to Gibbs Free Energy 0.076366 Eh
Sum of electronic and zero-point Energies -1850.792411 Eh
Sum of electronic and thermal Energies -1850.778099 Eh
Sum of electronic and thermal Enthalpies -1850.777154 Eh
Sum of electronic and thermal Free Energies -1850.839114 Eh

Spin

S^2

S**2 before annihilation = 6.0105

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.2469 0.4115 0.0702 14.2530

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.3751 -139.1292 -139.0260 -5.9224 -0.5375 -0.1073

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