GENERAL INFO

Title: 04
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192767
Program: Gaussian 09 ES64L-G09RevD.01
Author: Artus Suarez, Lluis
Formula: C24H46FeN2O2P2
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: -2007.56784791 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7370 5.3915 -1.9240 8.1045

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.5649 -210.3770 -240.4804 -25.9824 12.3508 18.7576

JOB |

Energies

Energy Value Units
SCF Done: -2007.56784791 Eh
Zero-point correction 0.660344 Eh
Thermal correction to Energy 0.718889 Eh
Thermal correction to Enthalpy 0.720071 Eh
Thermal correction to Gibbs Free Energy 0.566116 Eh
Sum of electronic and zero-point Energies -2006.907503 Eh
Sum of electronic and thermal Energies -2006.848959 Eh
Sum of electronic and thermal Enthalpies -2006.847777 Eh
Sum of electronic and thermal Free Energies -2007.001732 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7370 5.3915 -1.9240 8.1045

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.5649 -210.3770 -240.4804 -25.9824 12.3508 18.7576

Report data Creative Commons License
This HTML file Creative Commons License