1a_iPrOH_none

GENERAL INFO

Title:	1a_iPrOH_none
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/199680
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
1.0023	-2.1987	-0.4277	2.4539

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-45.6925	-58.7714	-73.0293	0.3881	7.0165	-3.5373

JOB |

Energies

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
1.8531	-0.5583	0.0004	1.9354

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-46.4962	-69.0525	-59.4306	5.6440	-0.0016	0.0010

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