GENERAL INFO

Title: Mn-11-OOH-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/193526
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C 20 H 21 Mn 1 N 5 O 3
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 4

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: -1377.94981506 Eh
Zero-point correction 0.397362 Eh
Thermal correction to Energy 0.422027 Eh
Thermal correction to Enthalpy 0.422971 Eh
Thermal correction to Gibbs Free Energy 0.343602 Eh
Sum of electronic and zero-point Energies -1377.552453 Eh
Sum of electronic and thermal Energies -1377.527788 Eh
Sum of electronic and thermal Enthalpies -1377.526844 Eh
Sum of electronic and thermal Free Energies -1377.606213 Eh

Spin

S^2

S**2 before annihilation = 3.8177

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6531 -3.5109 -4.0567 5.4047

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6094 -80.2243 -174.2768 2.1188 5.9467 -32.2776

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