GENERAL INFO

Title: mer_6coord_NCS-doublet
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/27201
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: -1891.70047651 Eh

Spin

S^2

S**2 before annihilation = 0.7876

Dipole moment (Debye)

Dipole moment

X Y Z Total
17.4054 -10.6847 1.7795 20.5007

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.4395 -215.5612 -135.7952 -1.5465 -9.1761 26.4488

JOB |

Energies

Energy Value Units
SCF Done: -1891.70047651 Eh
Zero-point correction 0.456832 Eh
Thermal correction to Energy 0.484606 Eh
Thermal correction to Enthalpy 0.485550 Eh
Thermal correction to Gibbs Free Energy 0.396962 Eh
Sum of electronic and zero-point Energies -1891.243644 Eh
Sum of electronic and thermal Energies -1891.215871 Eh
Sum of electronic and thermal Enthalpies -1891.214927 Eh
Sum of electronic and thermal Free Energies -1891.303514 Eh

Spin

S^2

S**2 before annihilation = 0.7876

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
17.4054 -10.6847 1.7795 20.5007

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.4395 -215.5612 -135.7952 -1.5465 -9.1761 26.4488

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