GENERAL INFO

Title: /NbL-H TS_NbOOH-CyH_Obeta_LH
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/491
Program: Gaussian 09 EM64L-G09RevA.02
Author: Solé-Daura, Albert
Formula:
Calculation type: Single point Structure
Method(s): RB3LYP

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: -2 1

JOB |

Energies


Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4916 12.6577 11.4991 17.2817

Quadrupole moment

XX YY ZZ XY XZ YZ
-352.9048 -285.6610 -340.6704 11.8033 6.8447 34.7737

JOB |

Energies


Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4916 12.6578 11.4991 17.2817

Quadrupole moment

XX YY ZZ XY XZ YZ
-352.9050 -285.6613 -340.6706 11.8033 6.8447 34.7737

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