9a_CH3_gas

GENERAL INFO

Title:	9a_CH3_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/199563
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
-5.3136	2.4232	1.2002	5.9621

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-178.1860	-165.2877	-159.6177	-10.1417	-4.1150	5.8349

JOB |

Energies

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
-0.5520	1.9820	-0.0715	2.0586

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-183.4737	-163.5979	-172.1040	4.5434	-9.9102	8.0562

Report data

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