GENERAL INFO

Title: Fe_N-PCo3-EoV-b3lyp-hs-pcmbb
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194740
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: H2Co3FeO70P2W18
Calculation type: Geometry optimization Minimum
Method(s): UB3LYP
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -9 13

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: -7734.83616601 Eh

Spin

S^2

S**2 before annihilation = 42.0801

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2805 3.7500 0.0064 3.7605

Quadrupole moment

XX YY ZZ XY XZ YZ
-1886.5642 -1339.3080 -1369.6030 -24.4615 0.0095 0.0346

JOB |

Energies

Energy Value Units
SCF Done: -7734.83616601 Eh
Zero-point correction 0.284171 Eh
Thermal correction to Energy 0.392723 Eh
Thermal correction to Enthalpy 0.393667 Eh
Thermal correction to Gibbs Free Energy 0.150057 Eh
Sum of electronic and zero-point Energies -7734.551995 Eh
Sum of electronic and thermal Energies -7734.443443 Eh
Sum of electronic and thermal Enthalpies -7734.442499 Eh
Sum of electronic and thermal Free Energies -7734.686109 Eh

Spin

S^2

S**2 before annihilation = 42.0801

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2805 3.7500 0.0064 3.7605

Quadrupole moment

XX YY ZZ XY XZ YZ
-1886.5642 -1339.3080 -1369.6030 -24.4615 0.0095 0.0346

Report data Creative Commons License
This HTML file Creative Commons License