1a_ACN_none

GENERAL INFO

Title:	1a_ACN_none
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/199677
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
1.0091	-2.2017	-0.4318	2.4602

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-45.6298	-58.7492	-73.0642	0.3919	7.0504	-3.5516

JOB |

Energies

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
1.8683	-0.5510	0.0002	1.9478

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-46.4232	-69.0703	-59.4256	5.6735	-0.0016	0.0013

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