8a_9a_TSS_CH3_gas

GENERAL INFO

Title:	8a_9a_TSS_CH3_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/199575
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
5.5501	2.2016	-1.2692	6.1043

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-178.3123	-165.5271	-158.6891	9.5316	-4.4239	-5.7488

JOB |

Energies

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
5.5502	2.2016	-1.2692	6.1043

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-178.3123	-165.5270	-158.6891	9.5316	-4.4239	-5.7488

Report data

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