GENERAL INFO

Title: tsE-A3jp
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/60575
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: -2329.53674177 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5639 -4.3107 3.7426 6.2581

Quadrupole moment

XX YY ZZ XY XZ YZ
-234.6161 -199.0850 -255.5772 -3.7990 -6.8239 9.1338

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