GENERAL INFO

Title: NCMe-SCN-quartet
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/27219
Program: Gaussian 09 EM64L-G09RevD.01
Author: Fondevila, Adiran J. De Aguirre
Formula: C24H27FeN7S
Calculation type: Geometry optimization Minimum
Method(s): nosymm b3lyp - 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: -1835.84036168 Eh

Spin

S^2

S**2 before annihilation = 3.7837

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0457 -13.2975 3.3215 13.8579

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.0132 -228.8934 -202.2515 -3.8276 8.4608 24.5253

JOB |

Energies

Energy Value Units
SCF Done: -1835.84036168 Eh
Zero-point correction 0.484997 Eh
Thermal correction to Energy 0.516497 Eh
Thermal correction to Enthalpy 0.517442 Eh
Thermal correction to Gibbs Free Energy 0.418642 Eh
Sum of electronic and zero-point Energies -1835.355365 Eh
Sum of electronic and thermal Energies -1835.323864 Eh
Sum of electronic and thermal Enthalpies -1835.322920 Eh
Sum of electronic and thermal Free Energies -1835.421720 Eh

Spin

S^2

S**2 before annihilation = 3.7837

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0457 -13.2975 3.3215 13.8579

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.0132 -228.8934 -202.2515 -3.8276 8.4608 24.5253

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