GENERAL INFO

Title: 13F
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192803
Program: Gaussian 09 EM64L-G09RevD.01
Author: Artus Suarez, Lluis
Formula: C24H48FeN2O2P2
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: -2008.74394803 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8580 -6.4645 -1.7856 8.2812

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.8587 -224.0302 -233.0609 -25.4538 -4.9397 -25.3812

JOB |

Energies

Energy Value Units
SCF Done: -2008.74394803 Eh
Zero-point correction 0.683818 Eh
Thermal correction to Energy 0.742491 Eh
Thermal correction to Enthalpy 0.743672 Eh
Thermal correction to Gibbs Free Energy 0.591099 Eh
Sum of electronic and zero-point Energies -2008.060130 Eh
Sum of electronic and thermal Energies -2008.001457 Eh
Sum of electronic and thermal Enthalpies -2008.000276 Eh
Sum of electronic and thermal Free Energies -2008.152849 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8580 -6.4645 -1.7856 8.2812

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.8587 -224.0302 -233.0609 -25.4538 -4.9397 -25.3812

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