GENERAL INFO

Title: sp_4-phenyl-1-butene
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/97571
Program: Gaussian 16 AM64L-G16RevA.03
Author: Rocha Guimaraes, Ana Beatriz
Formula: C10H12
Calculation type: Single point Structure
Method(s): RB3LYP - Grimme-D3(BJ)

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 SMD-Coulomb.
Solvent DiChloroEthane
Eps= 10.125000
Eps(inf)= 2.087447

JOB |

Energies

Energy Value Units
SCF Done: -388.471131862 Eh

Energy Value Units
HF -388.4711319 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0321 -0.2410 0.0737 0.2541

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.1510 -55.6053 -65.8352 0.4208 -2.9571 -0.6212

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