Rh_formate_iPrOH

GENERAL INFO

Title:	Rh_formate_iPrOH
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/199668
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
6.9175	-0.0208	-0.0930	6.9182

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-123.8346	-125.2218	-120.2278	-0.1440	0.7101	-0.4347

JOB |

Energies

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
4.6085	0.9545	0.7303	4.7627

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-122.8166	-124.8504	-120.3987	4.4936	-0.6707	0.5363

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