i5

GENERAL INFO

Title:	i5
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/192951
Program:	Gaussian 09 ES64L-G09RevD.01
Author:	Galvao, Tiago
Formula:
Calculation type:	Single point Structure
Method(s):	RM062X

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity:

JOB |

Energies

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
-0.2061	-0.0615	0.2708	0.3459

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-83.2378	-44.0666	-60.8977	2.7848	0.0978	0.1131

JOB |

Energies

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
0.0118	0.0036	0.0024	0.0126

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-83.8772	-42.6919	-61.0279	5.5944	0.0350	0.0247

Report data

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