GENERAL INFO

Title: S-ts1prime_k
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478582
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: -2071.82881833 Eh

Energy Value Units
HF -2071.8288183 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3604 3.3763 5.6167 6.5632

Quadrupole moment

XX YY ZZ XY XZ YZ
-237.8190 -247.6651 -256.7998 8.2589 20.8401 -8.0328

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