/PBE/Nb Nb04O12-1H

Title:	/PBE/Nb Nb04O12-1H
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/94622
Program:	ADF 2019
Author:	Buils, Jordi
Formula:	HNb4O12
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 Nb04O12-1H
Nb	-1.892380	0.028323	1.314752
Nb	0.147209	2.537288	-0.613407
Nb	0.120616	-2.528711	-0.578201
Nb	2.901296	-0.007459	-0.772162
O	-1.329300	1.574338	0.351366
O	-1.351842	-1.525304	0.350097
O	1.852631	1.614634	-0.366076
O	1.832243	-1.612058	-0.351783
O	-1.080335	0.022147	2.882307
O	-0.266270	2.608924	-2.360917
O	-0.286850	-2.655111	-2.324019
O	3.387292	-0.017499	-2.506045
O	-3.834181	0.038035	1.558039
O	0.286831	4.227112	-0.011753
O	0.245662	-4.198440	0.080164
O	4.403579	-0.012477	0.226985
H	-4.178541	0.032409	2.472953

MOLECULAR INFO

Charge:	-3
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	-81.6534	eV
Kinetic Energy	143.9965	eV
Coulomb (Steric+OrbInt) Energy	-80.6172	eV
XC Energy	-119.1590	eV
Solvation	-14.8993	eV
Total Bonding Energy	-152.3326	eV

Fit Test

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


Sum-of-Fragments:	0.00000000021710
Orthogonalized Fragments:	0.00011801810576
SCF:	0.00005491626796

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
-17.96280753	0.08907282	12.71914227	22.01015603

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
6.64213952	-0.32042486	9.96277381	-39.90016978	0.79711723	33.25803026

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy


Zero-point	1.206678	eV

Thermochemistry

Temp		Transl	Rotat	Vibrat	Total
298.15	Entropy (cal.mol-1.K-1):	44.878	35.600	73.075	153.553
	Internal Energy (kcal.mol-1):	0.889	0.889	38.575	40.352
	Constant Volume Heat Capacity (cal.mol-1.K-1):	2.981	2.981	59.684	65.646
	G (kJ.mol-1 // kcal.mol-1)				-14718.1 // -3517.7

Timing

Factor
Cpu	4757.64
System	398.50
Elapsed	5193.45

Report data

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