GENERAL INFO

Title: A8
Browse item: https://iochem.udg.edu:8443/browse/handle/100/1670
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: -4810.98689584 Eh

Energy Value Units
HF -4810.9868958 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0221 8.6187 -2.4934 10.2821

Quadrupole moment

XX YY ZZ XY XZ YZ
-487.0910 -411.0018 -433.6321 34.8259 -31.0901 13.3973

Report data Creative Commons License
This HTML file Creative Commons License