Nb3O10_1H

Title:	Nb3O10_1H
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/30278
Program:	ADF 2019
Author:	Petrus, Enric
Formula:	HNb3O10
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)

14
Nb3O10_1H
Nb	3.094900	1.822357	11.875071
Nb	4.384363	5.302609	11.347526
Nb	3.403213	8.562476	12.777548
O	4.438095	5.115781	9.545632
O	6.073894	5.593329	11.930835
O	1.808901	1.418982	13.073447
O	2.414149	1.653496	10.214635
O	3.235765	6.802561	11.787762
O	3.901360	8.279222	14.530125
O	1.758710	9.400224	12.736752
O	4.653056	9.637550	11.951985
O	3.693139	3.656502	12.207167
O	4.612058	0.520662	12.011176
H	4.749459	0.152767	12.905589

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	-61.1851	eV
Kinetic Energy	118.6759	eV
Coulomb (Steric+OrbInt) Energy	-51.9096	eV
XC Energy	-106.9157	eV
Solvation	-26.3918	eV
Total Bonding Energy	-127.7263	eV

Fit Test

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


Sum-of-Fragments:	0.00000000017349
Orthogonalized Fragments:	0.00007784005243
SCF:	0.00004396791444

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
1174.13861031	-495.33873728	-909.93702503	470.21146046	-1637.00703218	-1644.35007077

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy


Zero-point	1.005163	eV

Thermochemistry

Temp		Transl	Rotat	Vibrat	Total
298.15	Entropy (cal.mol-1.K-1):	44.132	34.611	54.623	133.366
	Internal Energy (kcal.mol-1):	0.889	0.889	31.316	33.093
	Constant Volume Heat Capacity (cal.mol-1.K-1):	2.981	2.981	46.182	52.143
	G (kJ.mol-1 // kcal.mol-1)				-12349.1 // -2951.5

Timing

Factor
Cpu	799.39
System	148.28
Elapsed	980.81

Report data

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