1b_iPrOH_none

GENERAL INFO

Title:	1b_iPrOH_none
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/199679
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
-0.7810	1.1021	-0.0207	1.3510

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-55.8813	-76.5779	-75.5131	1.9227	0.0259	0.4925

JOB |

Energies

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
-0.7782	1.0978	-0.0294	1.3460

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-55.8687	-76.5991	-75.4925	1.9220	0.0506	0.6443

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