9c_CH3_gas

GENERAL INFO

Title:	9c_CH3_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/199559
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
-0.7557	0.1135	0.1755	0.7841

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-209.3028	-185.6930	-189.7793	-0.3034	3.0735	0.5114

JOB |

Energies

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
0.0375	0.1954	0.1223	0.2336

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-204.6824	-188.3990	-192.4019	-3.3938	1.9389	-0.8710

Report data

Creative Commons License

This HTML file

Creative Commons License