8b_none_ACN

GENERAL INFO

Title:	8b_none_ACN
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/199613
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
1.3649	-0.6494	-3.8364	4.1235

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-143.3372	-186.8731	-203.3122	-0.8127	15.6073	1.4117

JOB |

Energies

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
0.6477	0.9188	-2.1361	2.4138

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-140.5918	-199.7071	-191.8885	-13.8303	11.7328	9.9751

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