GENERAL INFO

Title: /noDisp/complexes sin-hmno3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/15569
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 1 Mn 1 O 3
Calculation type: Single point Structure
Method(s): RB3LYP

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -330.534309459 Eh

Energy Value Units
HF -330.5343095 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0001 0.8852 0.8852

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.2998 -34.2974 -28.6777 0.0000 0.0000 0.0001

Report data Creative Commons License
This HTML file Creative Commons License