GENERAL INFO

Title: A9
Browse item: https://iochem.udg.edu:8443/browse/handle/100/1669
Program: Gaussian 16 ES64L-G16RevA.03
Author: vila, jordi
Formula: C65H60BeNO14
Calculation type: Single point Structure
Method(s): RM06L - Grimme-D3

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 1 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Generic
Eps= 7.790000
Eps(inf)= 1.408500

JOB |

Energies

Energy Value Units
SCF Done: -4811.02560280 Eh

Energy Value Units
HF -4811.0256028 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.9157 -5.4157 -0.6441 10.4515

Quadrupole moment

XX YY ZZ XY XZ YZ
-483.6834 -428.7295 -439.6020 -20.9793 26.5415 1.1016

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