GENERAL INFO

Title: /Figure 4_Table S3/Single_points/B3LYP_TZVPD(Cl)_SMD(ethanol) 2b
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/494470
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: -2852.83496641 Eh

Energy Value Units
HF -2852.8349664 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2740 -3.2243 12.5118 13.6091

Quadrupole moment

XX YY ZZ XY XZ YZ
-238.0438 -234.0660 -272.9917 -7.0354 5.4177 -6.5498

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