GENERAL INFO

Title: /products CoNa2-prod-FH1-2cis2transb
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216947
Program: Gaussian 09 ES64L-G09RevD.01
Author: Mu, Manting
Formula: C36H16CoF16Na2
Calculation type: Single point Structure
Method(s): - Grimme-D2

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 2

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -3447.73210023 Eh

Spin

S^2

S**2 before annihilation = 0.7719

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0423 -4.7024 0.2795 4.7109

Quadrupole moment

XX YY ZZ XY XZ YZ
-274.4592 -356.4370 -337.6912 0.3772 32.4241 -0.0363

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