GENERAL INFO

Title: II-1f
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/108057
Program: Gaussian 16 AM64L-G16RevA.03
Author: Díaz-Ruiz, Marina
Formula: C15H21MgNO
Calculation type: Single point Structure
Method(s): UM062X

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 1 2

JOB |

Energies

Energy Value Units
SCF Done: -914.171876653 Eh

Energy Value Units
HF -914.1718767 Eh

Spin

S^2

S**2 before annihilation = 0.7521

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9840 -0.9992 -1.6308 5.3384

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0429 -83.4740 -102.8347 -8.2728 -4.6762 3.3072

Report data Creative Commons License
This HTML file Creative Commons License