endoE_05-06_TS

GENERAL INFO

Title:	endoE_05-06_TS
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/314736
Program:	Gaussian 09 ES64L-G09RevD.01
Author:	Cooksy, Andrew
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
6.0136	3.9734	-0.6642	7.2382

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-144.6197	-155.4427	-176.3852	3.9071	-1.9090	-7.3925

JOB |

Energies

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
6.0136	3.9735	-0.6642	7.2383

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-144.6195	-155.4435	-176.3850	3.9070	-1.9090	-7.3923

Report data

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