GENERAL INFO

Title: int_2_common_up_spe
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/312113
Program: Gaussian 16 ES64L-G16RevA.03
Author: Artigas Ruf, Albert
Formula: C58H49NO2P2RhS
Calculation type: Single point Structure
Method(s): RB3LYP - Grimme-D3

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: -3637.04328318 Eh

Energy Value Units
HF -3637.0432832 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0918 3.4813 -3.7544 7.2209

Quadrupole moment

XX YY ZZ XY XZ YZ
-290.4115 -365.8011 -359.1131 21.2343 -3.0461 2.9383

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