/PBE/Nb Nb01O05-5H

Title:	/PBE/Nb Nb01O05-5H
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/94629
Program:	ADF 2019
Author:	Buils, Jordi
Formula:	H5NbO5
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)

11
/PBE/Nb Nb01O05-5H
Nb	2.167140	1.411194	3.127928
H	1.653070	0.448921	0.882608
H	4.433110	2.269569	3.990218
H	1.033164	3.175590	1.472289
O	4.066217	1.635537	3.339810
H	1.010762	-0.085363	4.937505
H	0.586591	3.244614	3.774994
O	1.766481	0.054580	1.771571
O	1.884836	2.820025	1.791027
O	1.875676	0.066191	4.509056
O	0.837661	2.405690	4.210896

MOLECULAR INFO

Charge:	0
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	-37.8507	eV
Kinetic Energy	56.6974	eV
Coulomb (Steric+OrbInt) Energy	-32.1738	eV
XC Energy	-52.2381	eV
Solvation	-0.8065	eV
Total Bonding Energy	-66.3716	eV

Fit Test

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


Sum-of-Fragments:	0.00000000007698
Orthogonalized Fragments:	0.00002673070566
SCF:	0.00003230648283

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
-1.85931836	3.76261283	-0.87248598	4.28667142

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-5.61068535	6.51767156	-1.90317364	9.75363251	10.78427842	-4.14294716

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy


Zero-point	1.692928	eV

Thermochemistry

Temp		Transl	Rotat	Vibrat	Total
298.15	Entropy (cal.mol-1.K-1):	41.436	27.746	32.991	102.173
	Internal Energy (kcal.mol-1):	0.889	0.889	44.097	45.874
	Constant Volume Heat Capacity (cal.mol-1.K-1):	2.981	2.981	30.977	36.938
	G (kJ.mol-1 // kcal.mol-1)				-6336.9 // -1514.6

Timing

Factor
Cpu	651.38
System	87.85
Elapsed	762.93

Report data

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