GENERAL INFO

Title: ts_3_path_b_spe
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/312134
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: -5923.99901328 Eh

Energy Value Units
HF -5923.9990133 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
19.7296 0.0205 3.3396 20.0103

Quadrupole moment

XX YY ZZ XY XZ YZ
-662.0705 -637.7794 -700.2584 24.8786 24.6243 6.5601

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