GENERAL INFO

Title: /Node_M1 Defect_OH_H2O
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/321129
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ortuño Maqueda, Manuel Angel
Formula: C77H62O32Zr6
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: -5656.10198547 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9499 -1.0104 0.2272 2.2079

Quadrupole moment

XX YY ZZ XY XZ YZ
-669.3651 -671.9174 -683.9147 0.3279 11.4551 3.0905

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