GENERAL INFO

Title: /1Fe_R_F/E_h2o_h2o_iii 1Fe_H2o-HS-R-F
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194484
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C14H27FFeN4O2
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: -1142.17337586 Eh

Spin

S^2

S**2 before annihilation = 8.7555

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0514 1.7574 -4.9700 8.0255

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.2614 -88.7528 -86.8180 5.5603 9.2047 4.0451

JOB |

Energies

Energy Value Units
SCF Done: -1142.17337586 Eh
Zero-point correction 0.428394 Eh
Thermal correction to Energy 0.450652 Eh
Thermal correction to Enthalpy 0.451596 Eh
Thermal correction to Gibbs Free Energy 0.380278 Eh
Sum of electronic and zero-point Energies -1141.744982 Eh
Sum of electronic and thermal Energies -1141.722724 Eh
Sum of electronic and thermal Enthalpies -1141.721779 Eh
Sum of electronic and thermal Free Energies -1141.793098 Eh

Spin

S^2

S**2 before annihilation = 8.7555

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0514 1.7574 -4.9700 8.0255

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.2614 -88.7528 -86.8180 5.5603 9.2047 4.0451

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