GENERAL INFO

Title: tsE-D3jp
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/60563
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C32H43AuO4P
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: -2023.26576892 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5162 -5.3791 3.3251 6.3448

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.5897 -160.1637 -239.7379 -16.4383 -1.0712 4.3889

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