GENERAL INFO

Title: int_5_path_b_spe
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/312133
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: -5924.07539966 Eh

Energy Value Units
HF -5924.0753997 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.7228 3.1023 -2.7071 13.3724

Quadrupole moment

XX YY ZZ XY XZ YZ
-692.9901 -627.7144 -697.8905 -15.1987 18.0708 -14.8152

Report data Creative Commons License
This HTML file Creative Commons License