Nb4O13_0H

Title:	Nb4O13_0H
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/30292
Program:	ADF 2019
Author:	Petrus, Enric
Formula:	Nb4O13
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
Nb4O13_0H
Nb	1.196177	4.535479	3.455696
Nb	-0.115523	2.400686	6.972962
Nb	-1.599346	2.767014	3.941304
Nb	0.522052	5.665312	6.503821
O	-2.326534	1.369670	2.986327
O	-0.883135	6.829069	6.405426
O	-0.145100	3.200342	2.682887
O	0.010110	4.190642	7.800195
O	0.012074	3.940982	5.173024
O	2.789261	3.672193	3.197194
O	-0.763371	1.507121	8.445738
O	0.974294	5.763565	2.101610
O	1.521206	1.650751	6.658328
O	-1.511894	1.792282	5.692860
O	1.647987	5.904724	4.873459
O	-2.896197	4.055185	3.947971
O	1.746638	6.427088	7.655816

MOLECULAR INFO

Charge:	-6
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	-82.8479	eV
Kinetic Energy	150.1540	eV
Coulomb (Steric+OrbInt) Energy	-33.9812	eV
XC Energy	-142.1873	eV
Solvation	-56.5222	eV
Total Bonding Energy	-165.3845	eV

Fit Test

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


Sum-of-Fragments:	0.00000000022826
Orthogonalized Fragments:	0.00008845622321
SCF:	0.00004677010661

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
481.05066945	-44.46538593	-15.56612870	-41.66310979	-648.54878714	-439.38755967

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy


Zero-point	1.004020	eV

Thermochemistry

Temp		Transl	Rotat	Vibrat	Total
298.15	Entropy (cal.mol-1.K-1):	44.956	35.091	67.067	147.114
	Internal Energy (kcal.mol-1):	0.889	0.889	33.568	35.345
	Constant Volume Heat Capacity (cal.mol-1.K-1):	2.981	2.981	61.255	67.216
	G (kJ.mol-1 // kcal.mol-1)				-15990.3 // -3821.8

Timing

Factor
Cpu	1188.59
System	225.38
Elapsed	1465.06

Report data

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