GENERAL INFO

Title: Na2Fe2-1TMP+2TMP-3HMDS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197596
Program: Gaussian 09 ES64L-G09RevE.01
Author: Mu, Manting
Formula: C62H124Fe2N6Si4Na2
Calculation type: Single point Structure
Method(s): - Grimme-D2

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 9

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -4494.82088898 Eh

Spin

S^2

S**2 before annihilation = 20.4591

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1922 -1.5517 1.9806 4.0646

Quadrupole moment

XX YY ZZ XY XZ YZ
-540.6594 -534.8348 -520.1836 5.4347 -4.0946 7.6309

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