GENERAL INFO

Title: Fe-13-OH
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/193602
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C 17 H 15 Cl 2 F 2 Fe 1 N 4 O 5
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: -1 3

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: -2495.82031738 Eh

Spin

S^2

S**2 before annihilation = 2.0680

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6547 -0.0009 -0.1016 6.6555

Quadrupole moment

XX YY ZZ XY XZ YZ
-298.0426 -235.9140 -201.9273 -0.0014 -2.5373 -0.0051

JOB |

Energies

Energy Value Units
SCF Done: -2495.82031738 Eh
Zero-point correction 0.313247 Eh
Thermal correction to Energy 0.343316 Eh
Thermal correction to Enthalpy 0.344260 Eh
Thermal correction to Gibbs Free Energy 0.252657 Eh
Sum of electronic and zero-point Energies -2495.507070 Eh
Sum of electronic and thermal Energies -2495.477001 Eh
Sum of electronic and thermal Enthalpies -2495.476057 Eh
Sum of electronic and thermal Free Energies -2495.567660 Eh

Spin

S^2

S**2 before annihilation = 2.0680

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6547 -0.0009 -0.1016 6.6555

Quadrupole moment

XX YY ZZ XY XZ YZ
-298.0426 -235.9140 -201.9273 -0.0014 -2.5373 -0.0051

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