GENERAL INFO

Title: 17F
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192779
Program: Gaussian 09 EM64L-G09RevD.01
Author: Artus Suarez, Lluis
Formula: C30H51FeN3O2P2
Calculation type: Single point Structure
Method(s): RM06
Temperature 373.150 K
Pressure 30.00000 atm

ATOM INFO

Atomic coordinates [Å]

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: -2293.82125993 Eh
Zero-point correction 0.763677 Eh
Thermal correction to Energy 0.829761 Eh
Thermal correction to Enthalpy 0.830943 Eh
Thermal correction to Gibbs Free Energy 0.661595 Eh
Sum of electronic and zero-point Energies -2293.057583 Eh
Sum of electronic and thermal Energies -2292.991499 Eh
Sum of electronic and thermal Enthalpies -2292.990317 Eh
Sum of electronic and thermal Free Energies -2293.159665 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5783 4.4195 0.1389 8.7740

Quadrupole moment

XX YY ZZ XY XZ YZ
-264.6056 -241.7232 -262.1524 19.4718 -15.9982 6.6469

Report data Creative Commons License
This HTML file Creative Commons License