GENERAL INFO

Title: /SP_PBEPBE_GD3MBJ_C6H6 propene
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/312026
Program: Gaussian 16 ES64L-G16RevC.01
Author: Foscato, Marco: Giovanni, Occhipinti: Sondre H., Hopen Eliasson: Vidar R., Jensen
Formula: C3H6
Calculation type: Single point Structure
Method(s): RPBEPBE - Grimme-D3(BJ)

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii UAHF
Solvent Benzene
Eps= 2.270600
Eps(inf)= 2.253301

JOB |

Energies

Energy Value Units
SCF Done: -117.790504556 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1966 0.0382 0.4841 0.5239

Quadrupole moment

XX YY ZZ XY XZ YZ
-19.3832 -21.9143 -19.2958 -0.4126 -0.1798 0.4021

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