GENERAL INFO

Title: /Node_M1 Defect_OH_none
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/321128
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ortuño Maqueda, Manuel Angel
Formula: C77H60O31Zr6
Calculation type: Geometry optimization Minimum
Method(s): RM06

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -5579.71470699 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8458 -2.5012 1.9877 3.3049

Quadrupole moment

XX YY ZZ XY XZ YZ
-658.8064 -663.6481 -683.6433 -1.4793 5.9302 7.9223

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