GENERAL INFO

Title: 15DMF
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192743
Program: Gaussian 09 EM64L-G09RevD.01
Author: Artus Suarez, Lluis
Formula: C20H46FeN2O2P2
Calculation type: Geometry optimization Minimum
Method(s): RM06
Temperature 373.150 K
Pressure 30.00000 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: -1855.22881541 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4867 6.5388 -0.2941 6.7122

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.1506 -214.2254 -209.0923 -5.7837 4.3998 21.3105

JOB |

Energies

Energy Value Units
SCF Done: -1855.22881541 Eh
Zero-point correction 0.642840 Eh
Thermal correction to Energy 0.696378 Eh
Thermal correction to Enthalpy 0.697559 Eh
Thermal correction to Gibbs Free Energy 0.558892 Eh
Sum of electronic and zero-point Energies -1854.585976 Eh
Sum of electronic and thermal Energies -1854.532438 Eh
Sum of electronic and thermal Enthalpies -1854.531256 Eh
Sum of electronic and thermal Free Energies -1854.669924 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4867 6.5388 -0.2941 6.7122

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.1506 -214.2254 -209.0923 -5.7837 4.3998 21.3105

Report data Creative Commons License
This HTML file Creative Commons License