GENERAL INFO

Title: Fe-13-OH-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/193603
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C 17 H 15 Cl 2 F 2 Fe 1 N 4 O 5
Calculation type: Single point Structure
Method(s): RTPSSh
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: -1 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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -2495.79109798 Eh
Zero-point correction 0.313726 Eh
Thermal correction to Energy 0.343585 Eh
Thermal correction to Enthalpy 0.344529 Eh
Thermal correction to Gibbs Free Energy 0.253357 Eh
Sum of electronic and zero-point Energies -2495.477372 Eh
Sum of electronic and thermal Energies -2495.447513 Eh
Sum of electronic and thermal Enthalpies -2495.446569 Eh
Sum of electronic and thermal Free Energies -2495.537741 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7518 -1.7591 0.4588 6.9923

Quadrupole moment

XX YY ZZ XY XZ YZ
-302.4381 -234.2887 -202.0903 -6.1797 -1.8871 -2.7675

Report data Creative Commons License
This HTML file Creative Commons License