GENERAL INFO

Title: IRCTSF4-chair
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/87600
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C9H17AuN2O2P
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: -1090.07499736 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4098 -3.7836 -7.1783 8.4647

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5072 -104.9084 -62.0729 -5.7420 -9.6579 -16.7020

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