GENERAL INFO

Title: V-1a-DM
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/108073
Program: Gaussian 16 AM64L-G16RevA.03
Author: Díaz-Ruiz, Marina
Formula: C11H21MgNO
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: -761.721302996 Eh

Energy Value Units
HF -761.721303 Eh

Spin

S^2

S**2 before annihilation = 0.7542

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.0595 1.7817 0.3909 12.1967

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.6145 -80.8191 -83.1978 -3.8623 -0.9805 -3.4971

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