GENERAL INFO

Title: SiW11-Fe-HNO
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194794
Program: Gaussian 09 EM64L-G09RevD.01
Author: Lang, Zhongling
Formula: HFeNO40SiW11
Calculation type: Single point Minimum
Method(s): UPBE1PBE - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: -6 5

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii UFF
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -4223.28176909 Eh
Zero-point correction 0.165423 Eh
Thermal correction to Energy 0.226122 Eh
Thermal correction to Enthalpy 0.227066 Eh
Thermal correction to Gibbs Free Energy 0.076440 Eh
Sum of electronic and zero-point Energies -4223.116346 Eh
Sum of electronic and thermal Energies -4223.055647 Eh
Sum of electronic and thermal Enthalpies -4223.054703 Eh
Sum of electronic and thermal Free Energies -4223.205329 Eh

Spin

S^2

S**2 before annihilation = 6.3560

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8940 -1.8472 1.5174 3.0499

Quadrupole moment

XX YY ZZ XY XZ YZ
-789.6863 -778.3891 -760.9427 -0.7863 -8.3370 -10.1066

Report data Creative Commons License
This HTML file Creative Commons License