GENERAL INFO

Title: Fe_31a_1_oxoHS_LS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/198643
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C31H23FeN7O
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: 2 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: -1776.93193134 Eh

Spin

S^2

S**2 before annihilation = 6.0650

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2301 -5.0484 -6.9089 9.1462

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0490 -145.5195 -158.2799 -14.2528 -16.6534 -25.0440

JOB |

Energies

Energy Value Units
SCF Done: -1776.93193134 Eh
Zero-point correction 0.484434 Eh
Thermal correction to Energy 0.516407 Eh
Thermal correction to Enthalpy 0.517351 Eh
Thermal correction to Gibbs Free Energy 0.418142 Eh
Sum of electronic and zero-point Energies -1776.447497 Eh
Sum of electronic and thermal Energies -1776.415524 Eh
Sum of electronic and thermal Enthalpies -1776.414580 Eh
Sum of electronic and thermal Free Energies -1776.513789 Eh

Spin

S^2

S**2 before annihilation = 6.0650

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2301 -5.0484 -6.9089 9.1462

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0490 -145.5195 -158.2799 -14.2528 -16.6534 -25.0440

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