GENERAL INFO

Title: Mn_N-SiCo3-Evac-b3lyp-hs-pcmbb-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194745
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: H2Co3MnO69Si2W18
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 15

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: -7537.08812774 Eh
Zero-point correction 0.276833 Eh
Thermal correction to Energy 0.385018 Eh
Thermal correction to Enthalpy 0.385962 Eh
Thermal correction to Gibbs Free Energy 0.142047 Eh
Sum of electronic and zero-point Energies -7536.811295 Eh
Sum of electronic and thermal Energies -7536.703109 Eh
Sum of electronic and thermal Enthalpies -7536.702165 Eh
Sum of electronic and thermal Free Energies -7536.946081 Eh

Spin

S^2

S**2 before annihilation = 56.0217

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6672 1.7571 0.0004 4.9870

Quadrupole moment

XX YY ZZ XY XZ YZ
-2255.1180 -1461.3485 -1502.1521 -20.8447 -0.0019 -0.0137

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