9a_CH3_ACN_ACN

GENERAL INFO

Title:	9a_CH3_ACN_ACN
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/199564
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
9.9763	1.3284	1.1477	10.1295

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-154.0150	-174.8917	-185.5359	6.5871	-10.7832	1.0452

JOB |

Energies

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
9.9746	1.3268	1.1403	10.1269

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-153.9860	-174.8991	-185.5167	6.6214	-10.8400	1.0503

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