GENERAL INFO

Title: Fe-13-OOH
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/193605
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C 17 H 15 Cl 2 F 2 Fe 1 N 4 O 6
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: -2570.95726210 Eh

Spin

S^2

S**2 before annihilation = 2.1001

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.1862 -2.3410 0.8459 9.5174

Quadrupole moment

XX YY ZZ XY XZ YZ
-310.9084 -239.2599 -209.2766 -0.4953 -2.8945 -7.0213

JOB |

Energies

Energy Value Units
SCF Done: -2570.95726210 Eh
Zero-point correction 0.316461 Eh
Thermal correction to Energy 0.347964 Eh
Thermal correction to Enthalpy 0.348908 Eh
Thermal correction to Gibbs Free Energy 0.253726 Eh
Sum of electronic and zero-point Energies -2570.640801 Eh
Sum of electronic and thermal Energies -2570.609298 Eh
Sum of electronic and thermal Enthalpies -2570.608354 Eh
Sum of electronic and thermal Free Energies -2570.703536 Eh

Spin

S^2

S**2 before annihilation = 2.1001

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.1862 -2.3410 0.8459 9.5174

Quadrupole moment

XX YY ZZ XY XZ YZ
-310.9084 -239.2599 -209.2766 -0.4953 -2.8945 -7.0213

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