/Racemization/Scan1 Scan1

GENERAL INFO

Title:	/Racemization/Scan1 Scan1
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/8385
Program:	Gaussian 09 EM64L-G09RevD.01
Author:	González Fabra, Joan
Formula:	C 4 H 5 O 4
Calculation type:	Geometry optimization Minimum
Method(s):	RwB97XD - Grimme-D2

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity:

-1 1

Frozen section

Polarizable Continuum Model (PCM)


Model:	PCM (using non-symmetric T matrix)
Atomic radii	SMD-Coulomb.
Solvent	Butanone
	Eps= 18.246000
	Eps(inf)= 1.901089

JOB |

Energies

Energy	Value	Units
SCF Done:	-456.270240836	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
-16.7910	-44.0395	35.6769	59.1122

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-111.4136	-455.0888	-308.4319	-154.1035	127.8030	328.5018

Report data

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