GENERAL INFO

Title: Mn-12-OOH-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/193615
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C 30 H 25 Mn 2 N 6 O 5
Calculation type: Single point Structure
Method(s): UTPSSh
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 3 7

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -2070.53792650 Eh
Zero-point correction 0.513830 Eh
Thermal correction to Energy 0.550626 Eh
Thermal correction to Enthalpy 0.551571 Eh
Thermal correction to Gibbs Free Energy 0.445468 Eh
Sum of electronic and zero-point Energies -2070.024096 Eh
Sum of electronic and thermal Energies -2069.987300 Eh
Sum of electronic and thermal Enthalpies -2069.986356 Eh
Sum of electronic and thermal Free Energies -2070.092459 Eh

Spin

S^2

S**2 before annihilation = 12.1204

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5311 -2.5533 -8.4886 11.0104

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.5703 -49.5879 -230.5108 5.0210 16.4408 -4.4249

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