GENERAL INFO

Title: TS08-09F
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192790
Program: Gaussian 09 EM64L-G09RevD.01
Author: Artus Suarez, Lluis
Formula: C24H46FeN2O2P2
Calculation type: Single point Structure
Method(s): RM06
Temperature 373.150 K
Pressure 30.00000 atm

ATOM INFO

Atomic coordinates [Å]

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: -2007.56019224 Eh
Zero-point correction 0.660341 Eh
Thermal correction to Energy 0.717276 Eh
Thermal correction to Enthalpy 0.718458 Eh
Thermal correction to Gibbs Free Energy 0.570014 Eh
Sum of electronic and zero-point Energies -2006.899851 Eh
Sum of electronic and thermal Energies -2006.842916 Eh
Sum of electronic and thermal Enthalpies -2006.841735 Eh
Sum of electronic and thermal Free Energies -2006.990178 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5052 4.3930 0.2065 5.6239

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.4390 -208.9715 -234.8398 -17.4711 -0.2764 8.1967

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