GENERAL INFO

Title: /1Fe_E_Cl/E_h2o_h2o_ii 1Fe_H2o-HS-_E-Cl
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194458
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C14H27ClFeN4O2
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 5

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: -1502.70945499 Eh

Spin

S^2

S**2 before annihilation = 6.0087

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.5608 -0.8310 -1.5898 10.7121

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4810 -97.9904 -121.9245 0.6966 3.3526 -5.1245

JOB |

Energies

Energy Value Units
SCF Done: -1502.70945499 Eh
Zero-point correction 0.420769 Eh
Thermal correction to Energy 0.445772 Eh
Thermal correction to Enthalpy 0.446716 Eh
Thermal correction to Gibbs Free Energy 0.366964 Eh
Sum of electronic and zero-point Energies -1502.288686 Eh
Sum of electronic and thermal Energies -1502.263683 Eh
Sum of electronic and thermal Enthalpies -1502.262739 Eh
Sum of electronic and thermal Free Energies -1502.342491 Eh

Spin

S^2

S**2 before annihilation = 6.0087

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.5608 -0.8310 -1.5898 10.7121

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4810 -97.9904 -121.9245 0.6966 3.3526 -5.1245

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