/Mechanisms/Side_Intermediates/HCarb_HBond_Ligand/Scan_CC Scan_CC

GENERAL INFO

Title:	/Mechanisms/Side_Intermediates/HCarb_HBond_Ligand/Scan_CC Scan_CC
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/8031
Program:	Gaussian 09 EM64L-G09RevD.01
Author:	González Fabra, Joan
Formula:	C 31 H 36 Al 1 N 1 O 7
Calculation type:	Geometry optimization Minimum
Method(s):	RwB97XD - Grimme-D2

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity:

0 1

Frozen section

Polarizable Continuum Model (PCM)


Model:	PCM (using non-symmetric T matrix)
Atomic radii	SMD-Coulomb.
Solvent	Butanone
	Eps= 18.246000
	Eps(inf)= 1.901089

JOB |

Energies

Energy	Value	Units
SCF Done:	-2026.47240179	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
-5.0698	2.4445	-4.0738	6.9479

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-261.1836	-150.5335	-262.9725	-52.9609	-4.8464	-59.8590

Report data

Creative Commons License

This HTML file

Creative Commons License