GENERAL INFO

Title: /Paper/Outputs_Inputs_CGET/1q 1q_spbs
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/23459
Program: Gaussian 09
Author: García, Cristina
Formula: C 8.0 H 6.0 F 3.0 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 -813.0963155 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8123 3.5245 -0.1493 3.9660

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4309 -68.2764 -81.5305 -4.0459 0.9643 -2.9598

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