GENERAL INFO

Title: TS3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/19915
Program: Gaussian 09 EM64L-G09RevA.02
Author: Besora, Maria
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
3.5579 0.1572 1.3100 3.7946

Quadrupole moment

XX YY ZZ XY XZ YZ
-289.2277 -354.6844 -383.1963 -15.4841 13.3513 -6.1336

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