GENERAL INFO

Title: //tpssh_molsimps Fe_31a_13//tpssh_molsimps/Fe_31a_13 OOH//tpssh_molsimps/Fe_31a_13/OOH LS Fe_31a_13_OOH_LS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197166
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C30H21FeN6O5
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 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: -1984.07943490 Eh

Spin

S^2

S**2 before annihilation = 0.8318

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5628 -8.1968 17.0279 19.2309

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.9085 -220.1916 -244.9037 7.5327 12.9286 -22.0858

JOB |

Energies

Energy Value Units
SCF Done: -1984.07943490 Eh
Zero-point correction 0.464369 Eh
Thermal correction to Energy 0.498498 Eh
Thermal correction to Enthalpy 0.499442 Eh
Thermal correction to Gibbs Free Energy 0.397332 Eh
Sum of electronic and zero-point Energies -1983.615066 Eh
Sum of electronic and thermal Energies -1983.580937 Eh
Sum of electronic and thermal Enthalpies -1983.579993 Eh
Sum of electronic and thermal Free Energies -1983.682103 Eh

Spin

S^2

S**2 before annihilation = 0.8318

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5628 -8.1968 17.0279 19.2309

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.9085 -220.1916 -244.9037 7.5327 12.9286 -22.0858

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