GENERAL INFO

Title: 14DMF
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192742
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: -1855.23767832 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8225 1.4007 7.3002 7.4787

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.6918 -199.2445 -201.2334 0.6594 -1.3929 0.3836

JOB |

Energies

Energy Value Units
SCF Done: -1855.23767832 Eh
Zero-point correction 0.642191 Eh
Thermal correction to Energy 0.696181 Eh
Thermal correction to Enthalpy 0.697362 Eh
Thermal correction to Gibbs Free Energy 0.555459 Eh
Sum of electronic and zero-point Energies -1854.595488 Eh
Sum of electronic and thermal Energies -1854.541498 Eh
Sum of electronic and thermal Enthalpies -1854.540316 Eh
Sum of electronic and thermal Free Energies -1854.682219 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8225 1.4007 7.3002 7.4787

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.6918 -199.2445 -201.2334 0.6594 -1.3929 0.3836

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