8a_ACN_ACN

GENERAL INFO

Title:	8a_ACN_ACN
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/199612
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
3.5901	-0.8205	1.0299	3.8240

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-124.2902	-178.4500	-180.0117	8.9629	-8.7445	14.6705

JOB |

Energies

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
2.9529	0.3448	-0.1205	2.9754

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-122.9772	-180.2278	-177.1402	14.2740	-7.2964	15.5924

Report data

Creative Commons License

This HTML file

Creative Commons License