GENERAL INFO

Title: Mn_N-PCo3-Evac-b3lyp-hs-pcmbb-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194668
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: H2Co3MnO69P2W18
Calculation type: Single point Structure
Method(s): UB3LYP
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: -10 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: -7640.41557947 Eh
Zero-point correction 0.279939 Eh
Thermal correction to Energy 0.387955 Eh
Thermal correction to Enthalpy 0.388899 Eh
Thermal correction to Gibbs Free Energy 0.145248 Eh
Sum of electronic and zero-point Energies -7640.135640 Eh
Sum of electronic and thermal Energies -7640.027625 Eh
Sum of electronic and thermal Enthalpies -7640.026680 Eh
Sum of electronic and thermal Free Energies -7640.270331 Eh

Spin

S^2

S**2 before annihilation = 56.0212

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0750 1.1445 -0.0041 4.2326

Quadrupole moment

XX YY ZZ XY XZ YZ
-2038.7025 -1369.2779 -1418.8552 -23.1037 -0.0069 -0.0283

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