GENERAL INFO

Title: /Fe-SiHPh2 less_stable_N2_isomer
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/321101
Program: Gaussian 09 ES64L-G09RevE.01
Author: Peñas-Defrutos, Marconi N.
Formula: C55H49FeN7Si
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: -2920.94887008 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4817 9.4881 -0.7802 9.6347

Quadrupole moment

XX YY ZZ XY XZ YZ
-337.2048 -326.8503 -382.5509 1.6128 -1.7410 24.2165

JOB |

Energies

Energy Value Units
SCF Done: -2920.94887008 Eh
Zero-point correction 0.918979 Eh
Thermal correction to Energy 0.975151 Eh
Thermal correction to Enthalpy 0.976095 Eh
Thermal correction to Gibbs Free Energy 0.830358 Eh
Sum of electronic and zero-point Energies -2920.029891 Eh
Sum of electronic and thermal Energies -2919.973719 Eh
Sum of electronic and thermal Enthalpies -2919.972775 Eh
Sum of electronic and thermal Free Energies -2920.118512 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4817 9.4881 -0.7802 9.6347

Quadrupole moment

XX YY ZZ XY XZ YZ
-337.2049 -326.8503 -382.5509 1.6128 -1.7410 24.2165

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