GENERAL INFO

Title: tsDrotjp
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/60683
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: -2023.23649385 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.8919 7.0132 1.6555 12.2383

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.6845 -165.9343 -235.0982 47.2430 -4.1679 7.7652

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