/PBE/Nb Nb04O13-0H

Title:	/PBE/Nb Nb04O13-0H
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/94621
Program:	ADF 2019
Author:	Buils, Jordi
Formula:	Nb4O13
Calculation type:	Geometry optimization (Solvation)
Method(s):	DFT ( PBEc PBEx )
	PW92 == Not Default ==
Core Treatment :	Frozen Orbital(s)
Symmetry :	NOSYM
Temperature	298.150000 K
Pressure	1.000000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

17
/PBE/Nb Nb04O13-0H
Nb	1.196177	4.535479	3.455696
Nb	-0.115523	2.400686	6.972962
Nb	-1.599346	2.767014	3.941304
Nb	0.522052	5.665312	6.503821
O	-2.326534	1.369670	2.986327
O	-0.883135	6.829069	6.405426
O	-0.145100	3.200342	2.682887
O	0.010110	4.190642	7.800195
O	0.012074	3.940982	5.173024
O	2.789261	3.672193	3.197194
O	-0.763371	1.507121	8.445738
O	0.974294	5.763565	2.101610
O	1.521206	1.650751	6.658328
O	-1.511894	1.792282	5.692860
O	1.647987	5.904724	4.873459
O	-2.896197	4.055185	3.947971
O	1.746638	6.427088	7.655816

MOLECULAR INFO

Charge:	-6
Multiplicity:	1

Solvation input

Division Level for Surface Triangles (NDIV)	3
Final Division Level for Triangles (NFDIV)	1
Radius of the Solvent (RSOL)	1.93000	Å
Dielectric Constant (EPSL)	78.39000
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	-82.8479	eV
Kinetic Energy	150.1540	eV
Coulomb (Steric+OrbInt) Energy	-33.9812	eV
XC Energy	-142.1873	eV
Solvation	-56.5222	eV
Total Bonding Energy	-165.3845	eV

Fit Test

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


Sum-of-Fragments:	0.00000000022826
Orthogonalized Fragments:	0.00008845622321
SCF:	0.00004677010661

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Multipole Derived Atomic Charges

Multipole Derived Atomic Charges (a.u.)

Multipole molecular moments

Dipole moment

X	Y	Z	Total
-1.01143578	-112.62005916	-149.24839482	186.97428723

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
481.05066945	-44.46538593	-15.56612870	-41.66310979	-648.54878714	-439.38755967

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy


Zero-point	1.004020	eV

Thermochemistry

Temp		Transl	Rotat	Vibrat	Total
298.15	Entropy (cal.mol-1.K-1):	44.956	35.091	67.067	147.114
	Internal Energy (kcal.mol-1):	0.889	0.889	33.568	35.345
	Constant Volume Heat Capacity (cal.mol-1.K-1):	2.981	2.981	61.255	67.216
	G (kJ.mol-1 // kcal.mol-1)				-15990.3 // -3821.8

Timing

Factor
Cpu	1188.59
System	225.38
Elapsed	1465.06

Report data

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