GENERAL INFO

Title: IRC_TSR3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/64866
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C11H21AuP
Calculation type: Single point Structure
Method(s): - Grimme-D3

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 1 1

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii UFF
Solvent Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -908.826273628 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5480 0.3244 -0.4987 0.8089

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5454 -57.1474 -95.8993 -8.5950 0.7899 -1.3445

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