GENERAL INFO

Title: /1Fe_E_Cl/E_h2o_oh_iii/LS 1Fe_OH-LS-axial_E-Cl
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194453
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C14H26ClFeN4O2
Calculation type: Geometry optimization Minimum
Method(s): UTPSSh
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 2 2

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1502.08146898 Eh

Spin

S^2

S**2 before annihilation = 0.8088

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.9520 6.8621 1.1811 11.3411

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8613 -106.8568 -108.2310 -9.2356 -1.2362 -6.9119

JOB |

Energies

Energy Value Units
SCF Done: -1502.08146898 Eh
Zero-point correction 0.416773 Eh
Thermal correction to Energy 0.438257 Eh
Thermal correction to Enthalpy 0.439201 Eh
Thermal correction to Gibbs Free Energy 0.369384 Eh
Sum of electronic and zero-point Energies -1501.664696 Eh
Sum of electronic and thermal Energies -1501.643212 Eh
Sum of electronic and thermal Enthalpies -1501.642268 Eh
Sum of electronic and thermal Free Energies -1501.712085 Eh

Spin

S^2

S**2 before annihilation = 0.8088

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.9520 6.8621 1.1811 11.3411

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8613 -106.8568 -108.2310 -9.2356 -1.2362 -6.9119

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