GENERAL INFO

Title: MnIII_N-SiCo3-Evac-b3lyp-hs-pcmbb
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194755
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: H2Co3MnO69Si2W18
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: -11 14

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: -7536.94708362 Eh

Spin

S^2

S**2 before annihilation = 48.8098

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5483 1.1520 0.0064 4.6920

Quadrupole moment

XX YY ZZ XY XZ YZ
-2120.0188 -1414.0236 -1457.5791 19.1756 -0.0049 0.0193

JOB |

Energies

Energy Value Units
SCF Done: -7536.94708362 Eh
Zero-point correction 0.278323 Eh
Thermal correction to Energy 0.385690 Eh
Thermal correction to Enthalpy 0.386634 Eh
Thermal correction to Gibbs Free Energy 0.145554 Eh
Sum of electronic and zero-point Energies -7536.668761 Eh
Sum of electronic and thermal Energies -7536.561394 Eh
Sum of electronic and thermal Enthalpies -7536.560450 Eh
Sum of electronic and thermal Free Energies -7536.801529 Eh

Spin

S^2

S**2 before annihilation = 48.8098

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5483 1.1520 0.0064 4.6920

Quadrupole moment

XX YY ZZ XY XZ YZ
-2120.0188 -1414.0236 -1457.5791 19.1756 -0.0049 0.0193

Report data Creative Commons License
This HTML file Creative Commons License