GENERAL INFO

Title: TS1-1f
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/108063
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: -914.128859548 Eh

Energy Value Units
HF -914.1288595 Eh

Spin

S^2

S**2 before annihilation = 0.7610

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.8317 -5.9524 -2.2687 11.7150

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4918 -75.0806 -98.7053 -21.1355 -7.3894 6.7383

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