GENERAL INFO

Title: /Paper/Outputs_Inputs_CGET/1_NO2 1_NO2_spbs
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/23523
Program: Gaussian 09
Author: García, Cristina
Formula: C 7.0 H 6.0 N 2.0 O 4.0
Calculation type: Single point Structure
Method(s): RwB97XD

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies


Energy Value Units
HF -680.5327415 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0070 4.1307 -0.3206 4.1431

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3288 -64.1758 -75.7256 0.0173 0.0048 -5.8977

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