GENERAL INFO

Title: lactone6_H_dcm
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/41079
Program: Gaussian 16 AM64L-G16RevA.03
Author: Díaz-Ruiz, Marina
Formula: C6H8O2
Calculation type: Single point Structure
Method(s): RB3LYP - Grimme-D3

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 Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -384.061745099 Eh

Energy Value Units
HF -384.0617451 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2463 1.6024 -2.2046 6.8150

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.6649 -44.6347 -47.1863 -2.6200 1.9622 0.8410

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