M

GENERAL INFO

Title:	M
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/96122
Program:	Gaussian 09 EM64L-G09RevD.01
Author:	Escofet, Imma
Formula:	C39H29ClF5AuFeNP
Calculation type:	Single point Structure
Method(s):	- Grimme-D3

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity:

0 1

Polarizable Continuum Model (PCM)


Model:	PCM (using non-symmetric T matrix)
Atomic radii	UFF
Solvent	Dichloromethane
	Eps= 8.930000
	Eps(inf)= 2.028346

JOB |

Energies

Energy	Value	Units
SCF Done:	-3119.27271415	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
1.2195	-8.9225	-7.7783	11.8996

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-282.2049	-488.3468	-611.9761	-20.1588	15.2242	-273.6796

Report data

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