GENERAL INFO

Title: /Au_Cp TS8a-7a
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/27311
Program: Gaussian 09 EM64L-G09RevD.01
Author: Armengol i Relats, Helena
Formula:
Calculation type: Single point Structure
Method(s): RB3LYP

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity:

JOB |

Energies


Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4511 2.8772 0.2935 7.0697

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.6969 -140.7448 -142.6889 -10.1045 7.8765 -0.7140

JOB |

Energies


Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4511 2.8772 0.2935 7.0697

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.6969 -140.7448 -142.6889 -10.1046 7.8765 -0.7140

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