GENERAL INFO

Title: Mn-12-OH-freqc
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/193618
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C 30 H 25 Mn 2 N 6 O 4
Calculation type: Geometry optimization Minimum
Method(s): UTPSSh
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 3 1

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: -1995.40572035 Eh

Spin

S^2

S**2 before annihilation = 2.9803

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7846 -2.5550 7.3543 11.0097

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.2375 -47.4617 -222.9497 -2.4790 20.5206 3.6266

JOB |

Energies

Energy Value Units
SCF Done: -1995.40572035 Eh
Zero-point correction 0.510082 Eh
Thermal correction to Energy 0.545758 Eh
Thermal correction to Enthalpy 0.546702 Eh
Thermal correction to Gibbs Free Energy 0.444428 Eh
Sum of electronic and zero-point Energies -1994.895639 Eh
Sum of electronic and thermal Energies -1994.859963 Eh
Sum of electronic and thermal Enthalpies -1994.859018 Eh
Sum of electronic and thermal Free Energies -1994.961292 Eh

Spin

S^2

S**2 before annihilation = 2.9803

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7846 -2.5550 7.3542 11.0097

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.2375 -47.4617 -222.9497 -2.4790 20.5205 3.6266

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