GENERAL INFO

Title: MnIII_N-AlCo3-Eo-b3lyp-hs-pcmbb
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194682
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: H2Al2Co3MnO70W18
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: -13 12

Full point group
Full point group CS NOp 2

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: -7518.19337146 Eh

Spin

S^2

S**2 before annihilation = 36.6956

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1751 -2.4894 -0.0000 5.7427

Quadrupole moment

XX YY ZZ XY XZ YZ
-1526.7420 -2334.0383 -1543.4535 -20.6158 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -7518.19337146 Eh
Zero-point correction 0.275692 Eh
Thermal correction to Energy 0.385337 Eh
Thermal correction to Enthalpy 0.386281 Eh
Thermal correction to Gibbs Free Energy 0.140183 Eh
Sum of electronic and zero-point Energies -7517.917679 Eh
Sum of electronic and thermal Energies -7517.808035 Eh
Sum of electronic and thermal Enthalpies -7517.807090 Eh
Sum of electronic and thermal Free Energies -7518.053188 Eh

Spin

S^2

S**2 before annihilation = 36.6956

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1751 -2.4894 0.0000 5.7427

Quadrupole moment

XX YY ZZ XY XZ YZ
-1526.7419 -2334.0383 -1543.4535 -20.6158 -0.0000 0.0000

Report data Creative Commons License
This HTML file Creative Commons License