GENERAL INFO

Title: /Paper/Outputs_Inputs_CGET/1p 1p_spbs
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/23487
Program: Gaussian 09
Author: García, Cristina
Formula: C 8.0 H 9.0 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 -515.3594521 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0955 0.5919 0.0775 6.1247

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0188 -56.9613 -67.3619 -2.1379 0.4798 -3.0285

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