GENERAL INFO

Title: 20DMF
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192756
Program: Gaussian 09 EM64L-G09RevD.01
Author: Artus Suarez, Lluis
Formula: C27H53FeN3O3P2
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: -2255.94878953 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0514 1.4938 1.5655 2.1644

Quadrupole moment

XX YY ZZ XY XZ YZ
-273.4823 -233.1221 -232.0307 13.4210 24.5246 -11.4207

JOB |

Energies

Energy Value Units
SCF Done: -2255.94878953 Eh
Zero-point correction 0.770675 Eh
Thermal correction to Energy 0.838445 Eh
Thermal correction to Enthalpy 0.839626 Eh
Thermal correction to Gibbs Free Energy 0.665975 Eh
Sum of electronic and zero-point Energies -2255.178115 Eh
Sum of electronic and thermal Energies -2255.110345 Eh
Sum of electronic and thermal Enthalpies -2255.109163 Eh
Sum of electronic and thermal Free Energies -2255.282814 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0514 1.4938 1.5655 2.1644

Quadrupole moment

XX YY ZZ XY XZ YZ
-273.4823 -233.1221 -232.0307 13.4210 24.5246 -11.4207

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