GENERAL INFO

Title: int_4_path_a_spe
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/312102
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: -3637.08513278 Eh

Energy Value Units
HF -3637.0851328 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9638 -2.2018 -5.5490 6.6651

Quadrupole moment

XX YY ZZ XY XZ YZ
-292.5368 -360.0816 -352.4607 -2.6434 -4.5633 3.1620

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