GENERAL INFO

Title: aq-cp8-nipr2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33737
Program: Gaussian 09 EM64L-G09RevD.01
Author: Morán, Lucía
Formula: C15H28N2
Calculation type: Single point Structure
Method(s): - Grimme-D3

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii UFF
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -697.925910466 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0005 -7.2073 0.0002 7.2073

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7773 -120.2298 -111.8998 0.0001 -0.0223 0.0005

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