GENERAL INFO

Title: /1Fe_R_F/E_o_h2o_v 1Fe_H2O-O_V-_R-F
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194498
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C14H25FFeN4O2
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 4

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: -1140.84360819 Eh

Spin

S^2

S**2 before annihilation = 3.8822

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8877 1.3348 3.4443 6.1266

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.9244 -74.3027 -100.5300 3.5185 3.1611 6.9413

JOB |

Energies

Energy Value Units
SCF Done: -1140.84360819 Eh
Zero-point correction 0.407059 Eh
Thermal correction to Energy 0.427571 Eh
Thermal correction to Enthalpy 0.428515 Eh
Thermal correction to Gibbs Free Energy 0.360646 Eh
Sum of electronic and zero-point Energies -1140.436549 Eh
Sum of electronic and thermal Energies -1140.416037 Eh
Sum of electronic and thermal Enthalpies -1140.415093 Eh
Sum of electronic and thermal Free Energies -1140.482962 Eh

Spin

S^2

S**2 before annihilation = 3.8822

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8877 1.3348 3.4443 6.1266

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.9244 -74.3027 -100.5300 3.5185 3.1610 6.9413

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