GENERAL INFO

Title: int_3_path_b_spe
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/312126
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: -5924.02755449 Eh

Energy Value Units
HF -5924.0275545 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.3363 -4.8425 3.3335 11.8912

Quadrupole moment

XX YY ZZ XY XZ YZ
-679.5881 -628.2092 -690.9071 -13.7446 17.6239 28.2025

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