GENERAL INFO

Title: mer_6coord_NCS-sextet
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/27199
Program: Gaussian 09 EM64L-G09RevD.01
Author: Fondevila, Adiran J. De Aguirre
Formula: C23H24FeN6O2S
Calculation type: Geometry optimization Minimum
Method(s): UB3LYP - Grimme-D3(BJ)
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 6

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent Acetonitrile
Eps= 35.688000
Eps(inf)= 1.806874

JOB |

Energies

Energy Value Units
SCF Done: -1891.71086294 Eh

Spin

S^2

S**2 before annihilation = 8.7624

Dipole moment (Debye)

Dipole moment

X Y Z Total
15.9982 -8.0252 -0.0007 17.8983

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.7818 -207.4282 -141.1086 -3.4871 -5.4253 26.2984

JOB |

Energies

Energy Value Units
SCF Done: -1891.71086294 Eh
Zero-point correction 0.455051 Eh
Thermal correction to Energy 0.483746 Eh
Thermal correction to Enthalpy 0.484690 Eh
Thermal correction to Gibbs Free Energy 0.391972 Eh
Sum of electronic and zero-point Energies -1891.255812 Eh
Sum of electronic and thermal Energies -1891.227117 Eh
Sum of electronic and thermal Enthalpies -1891.226173 Eh
Sum of electronic and thermal Free Energies -1891.318891 Eh

Spin

S^2

S**2 before annihilation = 8.7624

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
15.9982 -8.0252 -0.0007 17.8983

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.7818 -207.4282 -141.1086 -3.4871 -5.4253 26.2985

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