GENERAL INFO

Title: //tpssh_molsimps Fe_3a1_10//tpssh_molsimps/Fe_3a1_10 OOH//tpssh_molsimps/Fe_3a1_10/OOH HS Fe_3a1_10_OOH_HS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197218
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C31H23FeN4O4
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: 0 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: -1838.67816966 Eh

Spin

S^2

S**2 before annihilation = 8.7614

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2714 8.4069 5.6870 10.1534

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.8888 -200.6183 -236.6012 0.7124 -0.0004 8.9627

JOB |

Energies

Energy Value Units
SCF Done: -1838.67816966 Eh
Zero-point correction 0.476244 Eh
Thermal correction to Energy 0.509976 Eh
Thermal correction to Enthalpy 0.510920 Eh
Thermal correction to Gibbs Free Energy 0.406206 Eh
Sum of electronic and zero-point Energies -1838.201925 Eh
Sum of electronic and thermal Energies -1838.168193 Eh
Sum of electronic and thermal Enthalpies -1838.167249 Eh
Sum of electronic and thermal Free Energies -1838.271963 Eh

Spin

S^2

S**2 before annihilation = 8.7614

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2714 8.4068 5.6870 10.1533

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.8888 -200.6182 -236.6012 0.7124 -0.0004 8.9627

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