GENERAL INFO

Title: /Paper/Outputs_Inputs_CGET/1s 1s_spbs
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/23629
Program: Gaussian 09
Author: García, Cristina
Formula: C 7.0 H 6.0 Cl 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 -935.6478634 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2361 2.7584 0.0043 4.2522

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9649 -60.0530 -72.8218 1.6193 0.6525 3.1130

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