GENERAL INFO

Title: ts_2_path_b_spe
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/312127
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: -5924.00997688 Eh

Energy Value Units
HF -5924.0099769 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.4003 -1.5198 1.7821 12.6196

Quadrupole moment

XX YY ZZ XY XZ YZ
-685.3567 -628.4507 -691.4583 -23.7411 10.2320 22.4302

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