Nb2O7_1H

Title:	Nb2O7_1H
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/30282
Program:	ADF 2019
Author:	Petrus, Enric
Formula:	HNb2O7
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)

10
Nb2O7_1H
Nb	-0.229241	5.975319	2.451759
Nb	-0.948573	3.462269	5.180049
O	-0.082572	1.716103	4.689251
O	0.626844	5.008555	1.134099
O	-0.173686	4.933801	4.187941
O	-1.970023	6.294561	1.940166
O	-0.653884	3.726253	6.948027
O	0.642902	7.581987	2.707773
O	-2.727756	3.357910	4.889148
H	-0.561254	1.215566	4.000439

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	-41.5827	eV
Kinetic Energy	82.4851	eV
Coulomb (Steric+OrbInt) Energy	-37.0072	eV
XC Energy	-76.2803	eV
Solvation	-17.3150	eV
Total Bonding Energy	-89.7000	eV

Fit Test

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


Sum-of-Fragments:	0.00000000011927
Orthogonalized Fragments:	0.00005724928633
SCF:	0.00003208385019

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
226.96440911	42.95280970	47.94353037	-225.21659089	-257.39897194	-1.74781821

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy


Zero-point	0.766625	eV

Thermochemistry

Temp		Transl	Rotat	Vibrat	Total
298.15	Entropy (cal.mol-1.K-1):	42.981	31.690	37.312	111.983
	Internal Energy (kcal.mol-1):	0.889	0.889	23.203	24.981
	Constant Volume Heat Capacity (cal.mol-1.K-1):	2.981	2.981	31.614	37.576
	G (kJ.mol-1 // kcal.mol-1)				-8687.4 // -2076.3

Timing

Factor
Cpu	300.23
System	54.57
Elapsed	366.06

Report data

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