GENERAL INFO

Title: thf_sp2_ts_pdpme32_c_transnoulliu_fromDMFcalcall2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/21235
Program: Gaussian 09 EM64L-G09RevA.02
Author: Besora, Maria
Formula: C12H23BrP2Pd
Calculation type: Single point Structure
Method(s):

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 UFF
Solvent TetraHydroFuran
Eps= 7.425700
Eps(inf)= 1.974025

JOB |

Energies

Energy Value Units
SCF Done: -3853.28461624 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1814 -4.7430 -4.3618 6.4463

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.6388 -139.0172 -148.6692 -0.6423 -0.3494 -7.2564

Report data Creative Commons License
This HTML file Creative Commons License