9c_CH3_ACN_ACN

GENERAL INFO

Title:	9c_CH3_ACN_ACN
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/199560
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
-7.8177	0.0222	0.6540	7.8450

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-148.6079	-202.8189	-207.0451	-2.0045	-1.0477	-0.7264

JOB |

Energies

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
-7.7784	1.2352	1.1591	7.9607

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-142.6260	-205.2910	-210.5636	-12.3937	-2.7393	1.4799

Report data

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