GENERAL INFO

Title: /1Fe/E_h2o_h2o_II/LS 1Fe_H2O-LS-axial
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194424
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C14H28FeN4O2
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 1

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: -1043.09612491 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8714 0.9795 -2.4179 3.2106

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3729 -88.1662 -96.8353 -3.6053 1.6733 1.1277

JOB |

Energies

Energy Value Units
SCF Done: -1043.09612491 Eh
Zero-point correction 0.437466 Eh
Thermal correction to Energy 0.458411 Eh
Thermal correction to Enthalpy 0.459355 Eh
Thermal correction to Gibbs Free Energy 0.392216 Eh
Sum of electronic and zero-point Energies -1042.658659 Eh
Sum of electronic and thermal Energies -1042.637714 Eh
Sum of electronic and thermal Enthalpies -1042.636770 Eh
Sum of electronic and thermal Free Energies -1042.703909 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8714 0.9795 -2.4179 3.2106

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3729 -88.1662 -96.8353 -3.6053 1.6733 1.1277

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