GENERAL INFO

Title: /1Fe_E_Cl/E_oh_h2o_iv 1Fe_H2O_OH-IV-LS-_E-Cl
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194463
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: 3 3

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: -1501.86941115 Eh

Spin

S^2

S**2 before annihilation = 2.0800

Dipole moment (Debye)

Dipole moment

X Y Z Total
-15.1010 -3.0538 -1.0548 15.4428

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.6290 -87.3122 -94.6628 3.6277 5.3267 12.6095

JOB |

Energies

Energy Value Units
SCF Done: -1501.86941115 Eh
Zero-point correction 0.417003 Eh
Thermal correction to Energy 0.438284 Eh
Thermal correction to Enthalpy 0.439228 Eh
Thermal correction to Gibbs Free Energy 0.369324 Eh
Sum of electronic and zero-point Energies -1501.452408 Eh
Sum of electronic and thermal Energies -1501.431127 Eh
Sum of electronic and thermal Enthalpies -1501.430183 Eh
Sum of electronic and thermal Free Energies -1501.500087 Eh

Spin

S^2

S**2 before annihilation = 2.0800

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-15.1010 -3.0538 -1.0548 15.4428

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.6290 -87.3122 -94.6628 3.6277 5.3267 12.6095

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