GENERAL INFO

Title: Fe(NCS)(SBPy3)-singlet
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/27236
Program: Gaussian 09 EM64L-G09RevD.01
Author: Fondevila, Adiran J. De Aguirre
Formula: C21H21FeN6S
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3(BJ)
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

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: -1663.22004164 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4589 7.0001 -15.5866 17.4329

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.7354 -119.8078 -212.0866 -1.2780 -27.8199 3.7361

JOB |

Energies

Energy Value Units
SCF Done: -1663.22004164 Eh
Zero-point correction 0.400157 Eh
Thermal correction to Energy 0.424174 Eh
Thermal correction to Enthalpy 0.425119 Eh
Thermal correction to Gibbs Free Energy 0.346106 Eh
Sum of electronic and zero-point Energies -1662.819885 Eh
Sum of electronic and thermal Energies -1662.795867 Eh
Sum of electronic and thermal Enthalpies -1662.794923 Eh
Sum of electronic and thermal Free Energies -1662.873935 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4589 7.0001 -15.5866 17.4329

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.7354 -119.8077 -212.0866 -1.2780 -27.8199 3.7361

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