GENERAL INFO

Title: Fe_31a_1_OH_LS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/198641
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C31H24FeN7O
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 2

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: -1777.59344272 Eh

Spin

S^2

S**2 before annihilation = 0.8030

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8552 -3.5775 -3.8811 7.8832

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9771 -142.7660 -150.8187 -20.5451 -22.6002 -15.4273

JOB |

Energies

Energy Value Units
SCF Done: -1777.59344272 Eh
Zero-point correction 0.497659 Eh
Thermal correction to Energy 0.529009 Eh
Thermal correction to Enthalpy 0.529953 Eh
Thermal correction to Gibbs Free Energy 0.435089 Eh
Sum of electronic and zero-point Energies -1777.095783 Eh
Sum of electronic and thermal Energies -1777.064434 Eh
Sum of electronic and thermal Enthalpies -1777.063490 Eh
Sum of electronic and thermal Free Energies -1777.158354 Eh

Spin

S^2

S**2 before annihilation = 0.8030

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8552 -3.5775 -3.8811 7.8832

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9771 -142.7660 -150.8187 -20.5451 -22.6002 -15.4273

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