Nb3O10_0H

Title:	Nb3O10_0H
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/30280
Program:	ADF 2019
Author:	Petrus, Enric
Formula:	Nb3O10
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)

13
Nb3O10_0H
Nb	3.144916	1.812652	11.931195
Nb	4.026138	5.324349	10.631402
Nb	3.968776	8.318318	12.823254
O	3.667299	5.549722	8.858185
O	5.824686	5.197492	10.839216
O	2.674829	0.671586	10.555972
O	4.810170	1.341337	12.567979
O	3.308231	6.843401	11.618961
O	5.270573	9.309164	11.970338
O	4.650266	7.623853	14.391664
O	2.531734	9.412538	13.212451
O	3.139699	3.708636	11.257013
O	1.906904	1.667653	13.294652

MOLECULAR INFO

Charge:	-5
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	-57.4630	eV
Kinetic Energy	117.5810	eV
Coulomb (Steric+OrbInt) Energy	-37.9213	eV
XC Energy	-109.7504	eV
Solvation	-39.4341	eV
Total Bonding Energy	-126.9879	eV

Fit Test

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


Sum-of-Fragments:	0.00000000017328
Orthogonalized Fragments:	0.00006028131671
SCF:	0.00003929630877

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Multipole Derived Atomic Charges

Multipole Derived Atomic Charges (a.u.)

Multipole molecular moments

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
1351.58907995	-559.31918491	-1228.94576895	794.22008288	-1673.36500075	-2145.80916283

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy


Zero-point	0.726035	eV

Thermochemistry

Temp		Transl	Rotat	Vibrat	Total
298.15	Entropy (cal.mol-1.K-1):	44.125	34.665	52.213	131.003
	Internal Energy (kcal.mol-1):	0.889	0.889	24.408	26.185
	Constant Volume Heat Capacity (cal.mol-1.K-1):	2.981	2.981	43.306	49.268
	G (kJ.mol-1 // kcal.mol-1)				-12303.9 // -2940.7

Timing

Factor
Cpu	657.06
System	124.98
Elapsed	810.79

Report data

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