GENERAL INFO

Title: 20F
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192786
Program: Gaussian 09 EM64L-G09RevD.01
Author: Artus Suarez, Lluis
Formula: C31H53FeN3O3P2
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: -2408.27321344 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6430 2.2584 0.2951 2.8084

Quadrupole moment

XX YY ZZ XY XZ YZ
-274.9784 -240.5423 -271.3741 1.7162 29.7209 -11.7265

JOB |

Energies

Energy Value Units
SCF Done: -2408.27321344 Eh
Zero-point correction 0.794545 Eh
Thermal correction to Energy 0.865416 Eh
Thermal correction to Enthalpy 0.866598 Eh
Thermal correction to Gibbs Free Energy 0.684954 Eh
Sum of electronic and zero-point Energies -2407.478669 Eh
Sum of electronic and thermal Energies -2407.407798 Eh
Sum of electronic and thermal Enthalpies -2407.406616 Eh
Sum of electronic and thermal Free Energies -2407.588260 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6430 2.2584 0.2951 2.8084

Quadrupole moment

XX YY ZZ XY XZ YZ
-274.9784 -240.5423 -271.3741 1.7162 29.7209 -11.7265

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