7b_ACN_none

GENERAL INFO

Title:	7b_ACN_none
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/199629
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
-0.3134	-1.8315	-2.1019	2.8054

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-113.2491	-162.3067	-186.8959	4.6417	4.5855	-4.2299

JOB |

Energies

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
0.2261	-1.6311	-1.5273	2.2459

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-115.6600	-163.6148	-186.0903	5.0834	4.7262	-3.2219

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