/PBE/Nb Nb02O07-2H

Title:	/PBE/Nb Nb02O07-2H
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/94626
Program:	ADF 2019
Author:	Buils, Jordi
Formula:	H2Nb2O7
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 Nb02O07-2H
Nb	-0.658633	5.786102	2.331647
Nb	-1.102947	2.922208	4.761491
O	0.386750	2.509571	6.030890
O	-1.882380	5.313547	1.100143
O	-0.885204	4.707324	3.962479
O	-0.803145	7.737087	2.750239
O	-2.636578	2.894238	5.709839
O	0.983507	5.513387	1.640793
O	-1.201426	1.669939	3.474234
H	1.117971	1.988114	5.646934
H	-1.697368	8.115517	2.643379

MOLECULAR INFO

Charge:	-2
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	-45.2344	eV
Kinetic Energy	83.5200	eV
Coulomb (Steric+OrbInt) Energy	-47.0113	eV
XC Energy	-73.4099	eV
Solvation	-8.2466	eV
Total Bonding Energy	-90.3822	eV

Fit Test

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


Sum-of-Fragments:	0.00000000011945
Orthogonalized Fragments:	0.00005920031096
SCF:	0.00003525908163

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
10.44249954	-38.18104531	-30.65274072	50.06424404

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
98.05841633	23.24462109	52.91708136	-70.28017878	-114.12945230	-27.77823755

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy


Zero-point	1.041404	eV

Thermochemistry

Temp		Transl	Rotat	Vibrat	Total
298.15	Entropy (cal.mol-1.K-1):	42.991	31.735	41.076	115.801
	Internal Energy (kcal.mol-1):	0.889	0.889	30.081	31.858
	Constant Volume Heat Capacity (cal.mol-1.K-1):	2.981	2.981	34.579	40.541
	G (kJ.mol-1 // kcal.mol-1)				-8729.2 // -2086.3

Timing

Factor
Cpu	356.00
System	66.04
Elapsed	435.31

Report data

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