GENERAL INFO

Title: /Figure 5a/Single_points Int2-2ab-cd
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/494573
Program: Gaussian 16 ES64L-G16RevA.03
Author: Roca Sanchez, Izan: Luis Luis, Josep Maria: Romero Garcia, Maria Isabel
Formula: C31H29ClN3ORuS
Calculation type: Single point Structure
Method(s): wB97XD - Grimme-D2

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 1 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Ethanol
Eps= 24.852000
Eps(inf)= 1.852593

JOB |

Energies

Energy Value Units
SCF Done: -2391.67044225 Eh

Energy Value Units
HF -2391.6704422 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7663 6.0452 5.7911 10.7640

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.4773 -186.1810 -238.6082 -11.2033 14.0217 -8.9946

Report data Creative Commons License
This HTML file Creative Commons License