P12_P109_OOH-32

GENERAL INFO

Title:	P12_P109_OOH-32
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/193355
Program:	Gaussian 09 ES64L-G09RevE.01
Author:	Mates Torres, Eric
Formula:	C 46 H 17 N 2 O 2
Calculation type:	Single point Structure
Method(s):	- Grimme-D2

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity:

Full point group


Full point group	C1	NOp	1

Polarizable Continuum Model (PCM)


Model:	PCM (using non-symmetric T matrix)
Atomic radii	SMD-Coulomb.
Solvent	Water
	Eps= 78.355300
	Eps(inf)= 1.777849

JOB |

Energies

Energy	Value	Units
SCF Done:	-2022.55638835	Eh

Spin

S^2

S**2 before annihilation = 0.9020

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
-6.4954	-0.1331	-2.3526	6.9096

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-324.4927	-178.1119	-292.1209	15.9051	-9.8482	5.5095

Report data

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