GENERAL INFO

Title: /1Fe/E_h2o_o_iv/HS 1Fe_O-HS-axial
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194425
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C14H26FeN4O2
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: -1041.83795399 Eh

Spin

S^2

S**2 before annihilation = 6.0627

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7555 5.6234 6.4005 8.9544

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.2354 -89.7504 -110.7548 -5.6563 2.7609 -4.0121

JOB |

Energies

Energy Value Units
SCF Done: -1041.83795399 Eh
Zero-point correction 0.411213 Eh
Thermal correction to Energy 0.432403 Eh
Thermal correction to Enthalpy 0.433347 Eh
Thermal correction to Gibbs Free Energy 0.363135 Eh
Sum of electronic and zero-point Energies -1041.426741 Eh
Sum of electronic and thermal Energies -1041.405551 Eh
Sum of electronic and thermal Enthalpies -1041.404607 Eh
Sum of electronic and thermal Free Energies -1041.474819 Eh

Spin

S^2

S**2 before annihilation = 6.0627

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7555 5.6234 6.4005 8.9544

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.2354 -89.7504 -110.7548 -5.6563 2.7610 -4.0121

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