GENERAL INFO

Title: E-A2jp
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/60490
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C38H47AuO5P
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

Frozen section

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: -2329.56138901 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6313 8.2110 5.1731 12.3458

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.6663 -182.4774 -253.8951 46.7168 -7.6040 22.1204

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