GENERAL INFO

Title: 8b_ACN
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/199614
Program: Gaussian 09 AM64L-G09RevD.01
Author: Laconsay, Croix
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
-8.6924 -1.6668 -3.9351 9.6861

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.0607 -166.8920 -179.9978 10.2663 14.1690 -1.1723

JOB |

Energies


Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.6347 0.8600 -5.3409 10.1894

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.9254 -162.8860 -178.9318 6.5595 17.1265 5.9127

Report data Creative Commons License
This HTML file Creative Commons License