GENERAL INFO

Title: hexanoic-MnIII_S0
Browse item: https://iochem.udg.edu:8443/browse/handle/100/3699
Program: Gaussian 16 ES64L-G16RevA.03
Author: Besalú-Sala, Pau
Formula: C26H37MnN4O3
Calculation type: Single point Structure
Method(s): UB3LYP

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 2 1

JOB |

Energies

Energy Value Units
SCF Done: -2609.26004067 Eh

Energy Value Units
HF -2609.2600407 Eh

Spin

S^2

S**2 before annihilation = 1.0057

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.9185 0.6595 2.7648 10.3178

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.4228 -123.5689 -175.0860 8.3043 7.2460 -0.4844

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