GENERAL INFO

Title: lactone6_OPMB_dcm
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/41076
Program: Gaussian 16 AM64L-G16RevA.03
Author: Díaz-Ruiz, Marina
Formula: C15H18O4
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: -883.678419444 Eh

Energy Value Units
HF -883.6784194 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2710 -0.0866 -7.6656 7.6709

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.8548 -95.7629 -126.2390 -11.2100 18.2211 5.5105

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