A9

GENERAL INFO

Title:	A9
Browse item:	https://iochem.udg.edu:443/browse/handle/100/1669
Program:	Gaussian 16 ES64L-G16RevA.03
Author:	vila, jordi
Formula:	C65H60BeNO14
Calculation type:	Single point Structure
Method(s):	RM06L - Grimme-D3

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity:

1 1

Full point group


Full point group	C1	NOp	1

Polarizable Continuum Model (PCM)


Model:	PCM
Atomic radii	SMD-Coulomb.
Solvent	Generic
	Eps= 7.790000
	Eps(inf)= 1.408500

JOB |

Energies

Energy	Value	Units
SCF Done:	-4811.02560280	Eh

Energy	Value	Units
HF	-4811.0256028	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
8.9157	-5.4157	-0.6441	10.4515

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-483.6834	-428.7295	-439.6020	-20.9793	26.5415	1.1016

Report data

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