GENERAL INFO

Title: //tpssh_molsimps Fe_31a_18//tpssh_molsimps/Fe_31a_18 oxo//tpssh_molsimps/Fe_31a_18/oxo HS Fe_31a_18_O_HS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197228
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C24H18FeN4O4
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 5

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: -1568.94498162 Eh

Spin

S^2

S**2 before annihilation = 6.0662

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1305 13.8197 9.5605 16.9389

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.5955 -220.0107 -181.0644 14.0832 -0.4200 -0.8014

JOB |

Energies

Energy Value Units
SCF Done: -1568.94498162 Eh
Zero-point correction 0.380250 Eh
Thermal correction to Energy 0.408195 Eh
Thermal correction to Enthalpy 0.409139 Eh
Thermal correction to Gibbs Free Energy 0.318757 Eh
Sum of electronic and zero-point Energies -1568.564732 Eh
Sum of electronic and thermal Energies -1568.536786 Eh
Sum of electronic and thermal Enthalpies -1568.535842 Eh
Sum of electronic and thermal Free Energies -1568.626225 Eh

Spin

S^2

S**2 before annihilation = 6.0662

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1306 13.8197 9.5605 16.9389

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.5955 -220.0108 -181.0644 14.0832 -0.4200 -0.8015

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