GENERAL INFO

Title: /1Fe_E_Cl/E_o_h2o_v 1Fe_E-Cl_H2O_O-V
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194465
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C14H25ClFeN4O2
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 4

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: -1501.20513395 Eh

Spin

S^2

S**2 before annihilation = 3.8342

Dipole moment (Debye)

Dipole moment

X Y Z Total
-15.3152 -2.4607 1.9871 15.6384

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.7661 -79.7569 -105.5243 4.5536 2.9992 12.6051

JOB |

Energies

Energy Value Units
SCF Done: -1501.20513395 Eh
Zero-point correction 0.406443 Eh
Thermal correction to Energy 0.426948 Eh
Thermal correction to Enthalpy 0.427892 Eh
Thermal correction to Gibbs Free Energy 0.359592 Eh
Sum of electronic and zero-point Energies -1500.798691 Eh
Sum of electronic and thermal Energies -1500.778186 Eh
Sum of electronic and thermal Enthalpies -1500.777242 Eh
Sum of electronic and thermal Free Energies -1500.845542 Eh

Spin

S^2

S**2 before annihilation = 3.8342

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-15.3152 -2.4607 1.9871 15.6384

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.7661 -79.7569 -105.5244 4.5536 2.9992 12.6051

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