GENERAL INFO

Title: int_4_path_b_spe
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/312132
Program: Gaussian 16 ES64L-G16RevB.01
Author: Artigas Ruf, Albert
Formula: C118H49NO2P2RhS
Calculation type: Single point Structure
Method(s): RB3LYP

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: -5920.14944915 Eh

Energy Value Units
HF -5924.0268502 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
16.0202 -1.2251 1.7758 16.1649

Quadrupole moment

XX YY ZZ XY XZ YZ
-698.0922 -625.5757 -690.3618 -18.4090 11.8929 18.3395

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