GENERAL INFO

Title: mer_6coord_SCN-doublet
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/27197
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 2

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: -1891.68203831 Eh

Spin

S^2

S**2 before annihilation = 0.8009

Dipole moment (Debye)

Dipole moment

X Y Z Total
16.4053 -8.9991 6.2519 19.7282

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.2980 -198.2986 -151.8218 -6.2163 -7.7831 40.5014

JOB |

Energies

Energy Value Units
SCF Done: -1891.68203831 Eh
Zero-point correction 0.456184 Eh
Thermal correction to Energy 0.484181 Eh
Thermal correction to Enthalpy 0.485125 Eh
Thermal correction to Gibbs Free Energy 0.396101 Eh
Sum of electronic and zero-point Energies -1891.225854 Eh
Sum of electronic and thermal Energies -1891.197857 Eh
Sum of electronic and thermal Enthalpies -1891.196913 Eh
Sum of electronic and thermal Free Energies -1891.285937 Eh

Spin

S^2

S**2 before annihilation = 0.8009

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
16.4053 -8.9991 6.2519 19.7282

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.2980 -198.2986 -151.8218 -6.2163 -7.7831 40.5014

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