GENERAL INFO

Title: Mn_N-SiCo3-Eooh-b3lyp-hs-pcmbb-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194752
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: H3Co3MnO71Si2W18
Calculation type: Single point TS
Method(s): UB3LYP
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: -12 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: -7688.02684117 Eh
Zero-point correction 0.295062 Eh
Thermal correction to Energy 0.405586 Eh
Thermal correction to Enthalpy 0.406530 Eh
Thermal correction to Gibbs Free Energy 0.159022 Eh
Sum of electronic and zero-point Energies -7687.731779 Eh
Sum of electronic and thermal Energies -7687.621255 Eh
Sum of electronic and thermal Enthalpies -7687.620311 Eh
Sum of electronic and thermal Free Energies -7687.867819 Eh

Spin

S^2

S**2 before annihilation = 48.8659

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7913 -6.5892 -1.4451 10.3058

Quadrupole moment

XX YY ZZ XY XZ YZ
-2233.3843 -1500.3709 -1502.3444 -18.8058 -1.7396 -4.3879

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