GENERAL INFO

Title: /Paper/Outputs_Inputs_CGET/1j 1j_spbs
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/23473
Program: Gaussian 09
Author: García, Cristina
Formula: C 6.0 H 5.0 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 -436.7298145 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1186 0.0000 0.0000 6.1186

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.3651 -46.6155 -53.4134 0.0000 0.0000 -0.0014

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