GENERAL INFO

Title: R-ts1prime_k_c3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478581
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: -2071.83125593 Eh

Energy Value Units
HF -2071.8312559 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5004 0.4802 4.8671 4.9163

Quadrupole moment

XX YY ZZ XY XZ YZ
-233.4298 -212.9662 -266.2438 4.9610 21.5344 -0.0700

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