GENERAL INFO

Title: /Single-Points P
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/79402
Program: Gaussian 16 AM64L-G16RevA.03
Author: Sharma, Akhilesh Kumar
Formula: C10H12O
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 TetraHydroFuran
Eps= 7.425700
Eps(inf)= 1.974025

JOB |

Energies

Energy Value Units
SCF Done: -463.737412338 Eh

Energy Value Units
HF -463.7374123 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2860 -1.3715 1.4945 2.4017

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.6982 -62.0711 -70.3825 -0.8021 1.4069 3.6937

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