Nb4O12_0H

Title:	Nb4O12_0H
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/30269
Program:	ADF 2019
Author:	Petrus, Enric
Formula:	Nb4O12
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)

16
Nb4O12_0H
Nb	-2.134432	-0.006161	0.500600
Nb	0.244119	2.725296	-0.263470
Nb	0.256347	-2.739978	-0.251547
Nb	2.654356	-0.005999	-0.982111
O	-1.368575	1.597263	-0.350411
O	-1.360503	-1.617266	-0.327509
O	1.859885	1.602358	-0.170202
O	1.872643	-1.617609	-0.162178
O	-1.769792	0.007748	2.266569
O	0.291275	3.779624	-1.729017
O	0.298890	-3.788874	-1.721002
O	2.339693	-0.011419	-2.757974
O	-3.929399	-0.010311	0.285488
O	0.195808	3.789138	1.194974
O	0.215367	-3.809487	1.203015
O	4.442990	0.002208	-0.719397

MOLECULAR INFO

Charge:	-4
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	-78.1516	eV
Kinetic Energy	144.5755	eV
Coulomb (Steric+OrbInt) Energy	-71.9214	eV
XC Energy	-122.3573	eV
Solvation	-24.3872	eV
Total Bonding Energy	-152.2420	eV

Fit Test

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


Sum-of-Fragments:	0.00000000021686
Orthogonalized Fragments:	0.00009970743470
SCF:	0.00004903027788

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
-8.59768010	0.28243063	38.74646540	-43.71342947	0.08158129	52.31110957

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy


Zero-point	0.943069	eV

Thermochemistry

Temp		Transl	Rotat	Vibrat	Total
298.15	Entropy (cal.mol-1.K-1):	44.872	35.562	79.976	160.410
	Internal Energy (kcal.mol-1):	0.889	0.889	32.953	34.730
	Constant Volume Heat Capacity (cal.mol-1.K-1):	2.981	2.981	60.505	66.467
	G (kJ.mol-1 // kcal.mol-1)				-14741.4 // -3523.3

Timing

Factor
Cpu	1171.63
System	109.89
Elapsed	1326.04

Report data

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