8b_iPrOH_iPrOH

GENERAL INFO

Title:	8b_iPrOH_iPrOH
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/199607
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
6.0248	-2.0664	3.3152	7.1804

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-181.1824	-190.0571	-201.1315	10.0339	25.0072	-10.0111

JOB |

Energies

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
6.0267	-2.0658	3.3130	7.1808

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-181.1972	-190.0513	-201.1372	10.0348	24.9996	-10.0129

Report data

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