GENERAL INFO

Title: /Figure 4_Table S3/Single_points/B3LYP_TZVPD(Cl)_SMD(ethanol) 2du
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/494474
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): B3LYP - 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 Ethanol
Eps= 24.852000
Eps(inf)= 1.852593

JOB |

Energies

Energy Value Units
SCF Done: -2852.83064723 Eh

Energy Value Units
HF -2852.8306472 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3357 2.4051 8.5250 11.5010

Quadrupole moment

XX YY ZZ XY XZ YZ
-261.9912 -196.5757 -299.6743 20.3776 19.9707 -1.7445

Report data Creative Commons License
This HTML file Creative Commons License