GENERAL INFO

Title: 19DMF
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192759
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: -2255.95568138 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4277 1.4256 4.0726 4.5450

Quadrupole moment

XX YY ZZ XY XZ YZ
-223.3382 -242.9963 -254.0631 15.4335 -12.1177 15.0829

JOB |

Energies

Energy Value Units
SCF Done: -2255.95568138 Eh
Zero-point correction 0.769372 Eh
Thermal correction to Energy 0.837261 Eh
Thermal correction to Enthalpy 0.838443 Eh
Thermal correction to Gibbs Free Energy 0.663668 Eh
Sum of electronic and zero-point Energies -2255.186310 Eh
Sum of electronic and thermal Energies -2255.118420 Eh
Sum of electronic and thermal Enthalpies -2255.117239 Eh
Sum of electronic and thermal Free Energies -2255.292013 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4277 1.4256 4.0726 4.5450

Quadrupole moment

XX YY ZZ XY XZ YZ
-223.3382 -242.9963 -254.0631 15.4335 -12.1177 15.0829

Report data Creative Commons License
This HTML file Creative Commons License