GENERAL INFO

Title: /4Fe/E_h2o_h2o_iii Fe-4-water-III-HS-restart
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194516
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C16H26FeN4O2
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 6

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: -1117.96101965 Eh

Spin

S^2

S**2 before annihilation = 8.7555

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5658 -1.7768 5.5697 6.0523

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.1417 -96.3611 -80.5551 6.3299 -4.8895 -2.4071

JOB |

Energies

Energy Value Units
SCF Done: -1117.96101965 Eh
Zero-point correction 0.421177 Eh
Thermal correction to Energy 0.444777 Eh
Thermal correction to Enthalpy 0.445721 Eh
Thermal correction to Gibbs Free Energy 0.369805 Eh
Sum of electronic and zero-point Energies -1117.539843 Eh
Sum of electronic and thermal Energies -1117.516243 Eh
Sum of electronic and thermal Enthalpies -1117.515299 Eh
Sum of electronic and thermal Free Energies -1117.591215 Eh

Spin

S^2

S**2 before annihilation = 8.7555

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5658 -1.7768 5.5697 6.0523

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.1417 -96.3611 -80.5551 6.3299 -4.8895 -2.4071

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