GENERAL INFO

Title: S1-T1_MECP2_B
Browse item: https://iochem.udg.edu:8443/browse/handle/100/1759
Program: Gaussian 16 ES64L-G16RevA.03
Author: Borowski, Tomasz
Formula: C 19 H 13 N 1 O 2
Calculation type: Single point Structure
Method(s): UwB97XD - Grimme-D2

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 3

Full point group
Full point group C1 NOp 1

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

JOB |

Energies

Energy Value Units
SCF Done: -936.986097168 Eh

Spin

S^2

S**2 before annihilation = 2.0459

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3585 -2.3443 1.0371 3.4834

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6949 -109.9883 -132.9522 -2.8996 -0.3998 4.2844

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