GENERAL INFO

Title: ts_4_path_b_spe
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/312129
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: -5924.04988447 Eh

Energy Value Units
HF -5924.0498845 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.8989 2.5620 -2.4375 13.3749

Quadrupole moment

XX YY ZZ XY XZ YZ
-690.0228 -632.9765 -695.3471 -12.5919 18.4062 -15.3160

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