G

GENERAL INFO

Title:	G
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/96115
Program:	Gaussian 09 EM64L-G09RevD.01
Author:	Escofet, Imma
Formula:	C43H36ClAuFeNP
Calculation type:	Geometry optimization Minimum
Method(s):	RBP86 - Grimme-D3

ATOM INFO

Atomic coordinates [Å] (optimized)

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:	-2776.78495554	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
8.6979	3.9648	3.9410	10.3395

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-266.5015	-233.1968	-149.2495	51.8553	169.1298	94.5759

JOB |

Energies

Energy	Value	Units
SCF Done:	-2776.78495554	Eh

Report data

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