GENERAL INFO

Title: /Figure 5b/Single_points 2b
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/494501
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: -2852.08913542 Eh

Energy Value Units
HF -2852.0891354 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2283 -3.2489 13.0650 14.1113

Quadrupole moment

XX YY ZZ XY XZ YZ
-232.0096 -228.7393 -270.3464 -7.4131 5.7417 -6.6562

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