GENERAL INFO

Title: /NLO_props C3PLi_NLOPs
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/319125
Program: Gaussian 16 ES64L-G16RevA.03
Author: Skjelstad, Bastian Bjerkem
Formula: C15H15LiN3
Calculation type: Single point Structure
Method(s): UB3LYP

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 2

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -752.325272606 Eh

Energy Value Units
HF -752.3250279 Eh

Spin

S^2

S**2 before annihilation = 0.7517

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0041 2.0409 2.0409

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.4886 -117.4847 -115.0739 0.0000 -0.0000 -0.0030

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