GENERAL INFO

Title: /MECP scan_S
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/494950
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio: Sampedro, Diego: Sanosa, Nil
Formula: C30H33BO2
Calculation type: Geometry optimization Minimum
Method(s): wB97xD - Grimme-D2

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Frozen section

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: C-PCM
Atomic radii UFF
Solvent Acetonitrile
Eps= 35.688000
Eps(inf)= 1.806874

JOB |

Energies

Energy Value Units
SCF Done: -1337.06950367 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5011 -0.6265 0.4229 3.5817

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.7993 -194.4602 -185.4575 0.5165 2.6786 1.1848

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