GENERAL INFO

Title: T2-T1_MECP1_A
Browse item: https://iochem.udg.edu:8443/browse/handle/100/1762
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: -937.020085609 Eh

Spin

S^2

S**2 before annihilation = 2.0339

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3690 -4.6384 0.8108 4.9038

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.5307 -120.0564 -132.6556 -2.9574 -1.5586 1.0692

Report data Creative Commons License
This HTML file Creative Commons License