GENERAL INFO

Title: /1Fe_R_F/E_oh_h2o_iii 1Fe_H2O_OH-HS_R-F
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194497
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C14H26FFeN4O2
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 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: -1141.72210070 Eh

Spin

S^2

S**2 before annihilation = 8.7572

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5694 0.9165 2.6363 4.5311

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.7090 -96.0888 -115.3105 2.9005 8.2272 6.9270

JOB |

Energies

Energy Value Units
SCF Done: -1141.72210070 Eh
Zero-point correction 0.411540 Eh
Thermal correction to Energy 0.435049 Eh
Thermal correction to Enthalpy 0.435993 Eh
Thermal correction to Gibbs Free Energy 0.360660 Eh
Sum of electronic and zero-point Energies -1141.310561 Eh
Sum of electronic and thermal Energies -1141.287052 Eh
Sum of electronic and thermal Enthalpies -1141.286108 Eh
Sum of electronic and thermal Free Energies -1141.361441 Eh

Spin

S^2

S**2 before annihilation = 8.7572

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5695 0.9165 2.6363 4.5311

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.7091 -96.0888 -115.3105 2.9005 8.2272 6.9270

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