GENERAL INFO

Title: Model1_2DscanBxC_part1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/332003
Program: Gaussian 16 ES64L-G16RevC.02
Author: Serapian, Stefano A.
Formula: C25H27N3
Calculation type: Single point Structure
Method(s): - Grimme-D2

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 2 1

Frozen section

Polarizable Continuum Model (PCM)
Model: C-PCM
Atomic radii UFF
Solvent Chloroform
Eps= 4.711300
Eps(inf)= 2.090627

JOB |

Energies

Energy Value Units
SCF Done: -1132.52594844 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
-36.7078 -23.0267 -31.0862 53.3296

Quadrupole moment

XX YY ZZ XY XZ YZ
77.9960 -59.3182 2.5091 84.2902 171.9281 64.0557

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