/ADF/Expansion_Dataset/6A 6A

Title:	/ADF/Expansion_Dataset/6A 6A
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/22060
Program:	ADF 2016
Author:	Petrus, Enric
Formula:	O8U
Calculation type:	Geometry optimization (Solvation)
Method(s):	DFT ( Becke88 Perdew86 )
	VWN
Core Treatment :	Frozen Orbital(s)
Symmetry :	NOSYM
Temperature	298.150000 K
Pressure	1.000000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

9
/ADF/Expansion_Dataset/6A 6A
U	0.004431	-0.175532	0.069107
O	0.839621	0.643133	-1.484270
O	-0.830735	-0.990671	1.623086
O	1.840648	-1.579386	0.303914
O	2.077736	-0.333573	1.098005
O	-1.287213	1.728165	0.371338
O	-0.009323	1.894701	1.134421
O	-1.804933	-0.825823	-1.237983
O	-0.776832	-1.913571	-1.253577

MOLECULAR INFO

Charge:

-4

Solvation input

Division Level for Surface Triangles (NDIV)	3
Final Division Level for Triangles (NFDIV)	1
Radius of the Solvent (RSOL)	3.18000	Å
Minimum Radius for new sphere (RMINSOLV)	0.50000	Å
Overlapping Factor (OFAC)	0.80000
Dielectric Constant (EPSL)	12.40000
COSMO equation is solved iteratively-	conjugate-gradient
Maximun of Iterations for Charges (NCIX)	1000
Criterion for Charge convergence (CCNV)	1.0E-08
Geometry-dependent empirical factor	0.00000

JOB | SCF Converged

Bonding Energy (Summary)

Type	Value	Units
Electrostatic Energy	-39.5439	eV
Kinetic Energy	91.8384	eV
Coulomb (Steric+OrbInt) Energy	-19.1272	eV
XC Energy	-76.0832	eV
Solvation	-30.5932	eV
Total Bonding Energy	-73.5091	eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)


Sum-of-Fragments:	0.00014854258574
Orthogonalized Fragments:	0.00019627269106
SCF:	0.00018662546738

MOs / SFO gross populations

AllHomo/Lumo range:

Mulliken Atomic Charges

Multipole Derived Atomic Charges

Multipole Derived Atomic Charges (a.u.)

Multipole molecular moments

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-2.39497659	2.58607243	-5.42260425	-3.05555594	-5.21639211	5.45053253

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy


Zero-point	0.479314	eV

Thermochemistry

Temp		Transl	Rotat	Vibrat	Total
298.15	Entropy (cal.mol-1.K-1):	43.586	29.610	32.132	105.327
	Internal Energy (kcal.mol-1):	0.889	0.889	16.417	18.195
	Constant Volume Heat Capacity (cal.mol-1.K-1):	2.981	2.981	31.643	37.604
	G (kJ.mol-1 // kcal.mol-1)				-7145.3 // -1707.8

Report data

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