GENERAL INFO

Title: Mn-10-OOH-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/193543
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C 23 H 22 Mn 1 N 5 O 2
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: 2 5

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: -1417.67534067 Eh
Zero-point correction 0.420662 Eh
Thermal correction to Energy 0.447012 Eh
Thermal correction to Enthalpy 0.447956 Eh
Thermal correction to Gibbs Free Energy 0.362973 Eh
Sum of electronic and zero-point Energies -1417.254679 Eh
Sum of electronic and thermal Energies -1417.228329 Eh
Sum of electronic and thermal Enthalpies -1417.227384 Eh
Sum of electronic and thermal Free Energies -1417.312367 Eh

Spin

S^2

S**2 before annihilation = 6.1081

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7502 -0.8222 -7.5115 8.0412

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4194 -117.2882 -139.3625 7.5626 -0.9524 -3.6489

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