GENERAL INFO

Title: 03_ts_2_aq_spe
Browse item: https://iochem.udg.edu:443/browse/handle/100/6242
Program: Gaussian 16 ES64L-G16RevA.03
Author: Artigas, Albert
Formula: C51H49NO5P2RhS
Calculation type: Single point Structure
Method(s): RM06L - 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: -3595.38647066 Eh

Energy Value Units
HF -3595.3864707 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3567 0.9070 2.6479 2.8215

Quadrupole moment

XX YY ZZ XY XZ YZ
-256.1946 -331.8400 -335.1488 -10.1555 -16.6304 1.3726

Report data Creative Commons License
This HTML file Creative Commons License