GENERAL INFO

Title: //tpssh_molsimps Fe_31a_27//tpssh_molsimps/Fe_31a_27 VAC//tpssh_molsimps/Fe_31a_27/VAC HS Fe_31a_27_VAC_HS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197112
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C20H14FeN4O4
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: -1414.13407026 Eh

Spin

S^2

S**2 before annihilation = 6.0176

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.3581 9.0758 0.9663 14.5709

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0379 -139.8853 -233.9505 -3.8060 14.3075 -9.2528

JOB |

Energies

Energy Value Units
SCF Done: -1414.13407026 Eh
Zero-point correction 0.310295 Eh
Thermal correction to Energy 0.335169 Eh
Thermal correction to Enthalpy 0.336113 Eh
Thermal correction to Gibbs Free Energy 0.250726 Eh
Sum of electronic and zero-point Energies -1413.823776 Eh
Sum of electronic and thermal Energies -1413.798901 Eh
Sum of electronic and thermal Enthalpies -1413.797957 Eh
Sum of electronic and thermal Free Energies -1413.883345 Eh

Spin

S^2

S**2 before annihilation = 6.0176

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.3581 9.0758 0.9663 14.5709

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0379 -139.8853 -233.9505 -3.8060 14.3075 -9.2528

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