GENERAL INFO

Title: //tpssh_molsimps Fe_31a_18//tpssh_molsimps/Fe_31a_18 oxo//tpssh_molsimps/Fe_31a_18/oxo LS Fe_31a_18_O_LS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197229
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 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: -1568.95814955 Eh

Spin

S^2

S**2 before annihilation = 2.0261

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5141 12.1798 10.7447 16.2499

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7862 -211.7890 -182.2735 15.8266 0.9654 -9.2345

JOB |

Energies

Energy Value Units
SCF Done: -1568.95814955 Eh
Zero-point correction 0.381963 Eh
Thermal correction to Energy 0.409071 Eh
Thermal correction to Enthalpy 0.410015 Eh
Thermal correction to Gibbs Free Energy 0.322798 Eh
Sum of electronic and zero-point Energies -1568.576186 Eh
Sum of electronic and thermal Energies -1568.549079 Eh
Sum of electronic and thermal Enthalpies -1568.548134 Eh
Sum of electronic and thermal Free Energies -1568.635351 Eh

Spin

S^2

S**2 before annihilation = 2.0261

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5141 12.1798 10.7447 16.2499

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7863 -211.7890 -182.2735 15.8266 0.9654 -9.2345

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