GENERAL INFO

Title: /Fe-SiMe2Ph SiMe2Ph-N2complex-opt-thf
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/321097
Program: Gaussian 09 ES64L-G09RevE.01
Author: Peñas-Defrutos, Marconi N.
Formula: C51H49FeN7Si
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent TetraHydroFuran
Eps= 7.425700
Eps(inf)= 1.974025

JOB |

Energies

Energy Value Units
SCF Done: -2768.59526825 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4663 7.4937 7.9470 11.4597

Quadrupole moment

XX YY ZZ XY XZ YZ
-322.3460 -323.2660 -348.0898 1.7948 1.1725 -7.4733

JOB |

Energies

Energy Value Units
SCF Done: -2768.59526825 Eh
Zero-point correction 0.893248 Eh
Thermal correction to Energy 0.948021 Eh
Thermal correction to Enthalpy 0.948966 Eh
Thermal correction to Gibbs Free Energy 0.806970 Eh
Sum of electronic and zero-point Energies -2767.702021 Eh
Sum of electronic and thermal Energies -2767.647247 Eh
Sum of electronic and thermal Enthalpies -2767.646303 Eh
Sum of electronic and thermal Free Energies -2767.788298 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4663 7.4937 7.9470 11.4597

Quadrupole moment

XX YY ZZ XY XZ YZ
-322.3460 -323.2660 -348.0898 1.7948 1.1725 -7.4733

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