GENERAL INFO

Title: T2-T1_MECP1_B
Browse item: https://iochem.udg.edu:8443/browse/handle/100/1761
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): RwB97XD TD-FC - Grimme-D2

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 1

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: -937.095978225 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7049 -6.6451 0.8873 6.7410

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3630 -122.2702 -132.4673 2.0451 -1.7993 1.2918

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