GENERAL INFO

Title: fac_6coord_SCN-quartet
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/27238
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 4

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: -1891.68812898 Eh

Spin

S^2

S**2 before annihilation = 3.8184

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.6643 -15.6047 -3.1983 21.6513

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.9374 -235.3161 -128.5351 19.0904 -26.2318 -9.6364

JOB |

Energies

Energy Value Units
SCF Done: -1891.68812898 Eh
Zero-point correction 0.456574 Eh
Thermal correction to Energy 0.485480 Eh
Thermal correction to Enthalpy 0.486424 Eh
Thermal correction to Gibbs Free Energy 0.394960 Eh
Sum of electronic and zero-point Energies -1891.231555 Eh
Sum of electronic and thermal Energies -1891.202649 Eh
Sum of electronic and thermal Enthalpies -1891.201705 Eh
Sum of electronic and thermal Free Energies -1891.293169 Eh

Spin

S^2

S**2 before annihilation = 3.8184

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.6643 -15.6047 -3.1983 21.6513

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.9374 -235.3161 -128.5351 19.0904 -26.2318 -9.6364

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