GENERAL INFO

Title: Co-16-OOH
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/193521
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C 29 H 26 Co 1 N 5 O 4
Calculation type: Geometry optimization Minimum
Method(s): RTPSSh

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 2 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: -1840.26157847 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4452 -0.3361 -4.4479 4.4828

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.9597 -144.6758 -165.3326 -13.3913 -2.7046 -0.1782

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