GENERAL INFO

Title: /Figure 4_Table S3/Single_points/wB97XD_TZVPD(Cl) SMD(ethanol) 2a
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/494493
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: -2852.08519832 Eh

Energy Value Units
HF -2852.0851983 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5788 7.4289 -0.0720 9.2907

Quadrupole moment

XX YY ZZ XY XZ YZ
-228.7644 -204.5232 -295.4956 37.4587 -24.1688 4.7370

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