GENERAL INFO

Title: /Paper/Outputs_Inputs_CGET/3a_Ph 3a-Ph_spbs
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/23661
Program: Gaussian 09
Author: García, Cristina
Formula: C 15.0 H 11.0 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 -783.2161362 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5908 4.5093 0.3025 4.7912

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.7623 -107.4739 -101.6676 -9.2456 1.3824 -0.3480

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