GENERAL INFO

Title: 02_VII_spe
Browse item: https://iochem.udg.edu:8443/browse/handle/100/6260
Program: Gaussian 16 ES64L-G16RevB.01
Author: Artigas, Albert
Formula: C51H45NO3P2RhS
Calculation type: Single point Structure
Method(s): RM06L - Grimme-D3

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 1 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent o-DiChloroBenzene
Eps= 9.994900
Eps(inf)= 2.407152

JOB |

Energies

Energy Value Units
SCF Done: -3442.49612215 Eh

Energy Value Units
HF -3442.4961222 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4082 3.5646 -0.7946 3.6748

Quadrupole moment

XX YY ZZ XY XZ YZ
-255.7587 -318.2349 -327.9278 4.2101 -7.2192 2.9463

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