GENERAL INFO

Title: /Paper/Outputs_Inputs_CGET/1a 1a_spbs
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/23606
Program: Gaussian 09
Author: García, Cristina
Formula: C 7.0 H 7.0 N 1.0 O 2.0
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 -476.0436314 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6546 1.1792 0.0344 5.7764

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.7873 -51.7923 -60.4118 2.9231 0.4168 2.5567

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