GENERAL INFO

Title: Nitrenoid
Browse item: https://iochem.udg.edu:8443/browse/handle/100/1647
Program: Gaussian 16 ES64L-G16RevA.03
Author: montilla, marc
Formula: C24H26HeN6O2
Calculation type: Single point Structure
Method(s): RrevTPSSrevTPSS - Grimme-D3(BJ)

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= 16.700000
Eps(inf)= 1.625625

JOB |

Energies

Energy Value Units
SCF Done: -2792.01767588 Eh

Energy Value Units
HF -2792.0176759 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1182 -5.5778 5.8358 8.0735

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.3271 -171.5469 -158.1842 -18.1625 13.6274 10.0965

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