GENERAL INFO

Title: R-ts1prime_k_c2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478580
Program: Gaussian 16 ES64L-G16RevC.01
Author: Fernandez, Gilberto
Formula: C31H34NO7PdNa
Calculation type: Single point Structure
Method(s): RMN15

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent 2-Propanol
Eps= 19.264000
Eps(inf)= 1.897782

JOB |

Energies

Energy Value Units
SCF Done: -2071.82928317 Eh

Energy Value Units
HF -2071.8292832 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5079 4.4151 4.2974 6.3431

Quadrupole moment

XX YY ZZ XY XZ YZ
-228.5798 -247.1325 -259.6298 13.8257 19.2046 0.3554

Report data Creative Commons License
This HTML file Creative Commons License