GENERAL INFO

Title: /Figure 5b/Single_points 2c-S
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/494503
Program: Gaussian 16 ES64L-G16RevA.03
Author: Roca Sanchez, Izan: Luis Luis, Josep Maria: Romero Garcia, Maria Isabel
Formula: C31H29Cl2N3ORuS
Calculation type: Single point Structure
Method(s): wB97XD - Grimme-D2

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 Ethanol
Eps= 24.852000
Eps(inf)= 1.852593

JOB |

Energies

Energy Value Units
SCF Done: -2852.09220141 Eh

Energy Value Units
HF -2852.0922014 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8834 6.8143 13.3603 16.1104

Quadrupole moment

XX YY ZZ XY XZ YZ
-273.0734 -217.0841 -258.7075 -5.5294 -29.0227 0.3060

Report data Creative Commons License
This HTML file Creative Commons License