GENERAL INFO

Title: /Paper/Outputs_Inputs_CGET/1r 1r_spbs
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/23597
Program: Gaussian 09
Author: García, Cristina
Formula: C 7.0 H 6.0 F 1.0 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 -575.282394 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0205 2.0300 0.0780 4.5046

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8875 -54.4356 -64.0174 -3.8427 0.1327 2.7112

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