/Gas_Opt/wB97XD/Reactants/CO2/SOLV SOLV

GENERAL INFO

Title:	/Gas_Opt/wB97XD/Reactants/CO2/SOLV SOLV
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/17938
Program:	Gaussian 09 EM64L-G09RevD.01
Author:	González Fabra, Joan
Formula:	C 1 O 2
Calculation type:	Single point Structure
Method(s):	RwB97XD

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity:

0 1

Full point group


Full point group	D*H	NOp	8

Polarizable Continuum Model (PCM)


Model:	PCM (using non-symmetric T matrix)
Atomic radii	UFF
Solvent	1-Hexanol
	Eps= 12.510000
	Eps(inf)= 2.010157

JOB |

Energies

Energy	Value	Units
SCF Done:	-188.579125821	Eh

Energy	Value	Units
HF	-188.5791258	Eh

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
0.0000	0.0000	0.0000	0.0000

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-14.4564	-14.4564	-19.4929	0.0000	0.0000	0.0000

Report data

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