GENERAL INFO

Title: Mn-11-OH
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/193530
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C 20 H 21 Mn 1 N 5 O 2
Calculation type: Geometry optimization Minimum
Method(s): UTPSSh

ATOM INFO

Atomic coordinates [Å] (optimized)

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: -1302.81634822 Eh

Spin

S^2

S**2 before annihilation = 3.8067

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3538 -5.7839 -5.9676 8.3181

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9839 -73.5545 -167.1426 5.1458 10.1172 -21.9205

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