GENERAL INFO

Title: /Profile_without_added_AsPh3 TS3_noASPh3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/342850
Program: Gaussian 09 ES64L-G09RevE.01
Author: Peñas-Defrutos, Marconi N.
Formula: C61H45As3Cl3F3AuORh
Calculation type: Single point Minimum
Method(s): - Grimme-D2

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 1

Frozen section

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -11051.5263886 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3526 -0.5500 -3.6823 5.7277

Quadrupole moment

XX YY ZZ XY XZ YZ
-470.9301 -450.2217 -495.0161 5.8338 -7.0737 -3.3545

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