Nb2O7_2H

Title:	Nb2O7_2H
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/30281
Program:	ADF 2019
Author:	Petrus, Enric
Formula:	H2Nb2O7
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)

11
Nb2O7_2H
Nb	-0.658633	5.786102	2.331647
Nb	-1.102947	2.922208	4.761491
O	0.386750	2.509571	6.030890
O	-1.882380	5.313547	1.100143
O	-0.885204	4.707324	3.962479
O	-0.803145	7.737087	2.750239
O	-2.636578	2.894238	5.709839
O	0.983507	5.513387	1.640793
O	-1.201426	1.669939	3.474234
H	1.117971	1.988114	5.646934
H	-1.697368	8.115517	2.643379

MOLECULAR INFO

Charge:	-2
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	-45.2344	eV
Kinetic Energy	83.5200	eV
Coulomb (Steric+OrbInt) Energy	-47.0113	eV
XC Energy	-73.4099	eV
Solvation	-8.2466	eV
Total Bonding Energy	-90.3822	eV

Fit Test

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


Sum-of-Fragments:	0.00000000011945
Orthogonalized Fragments:	0.00005920031096
SCF:	0.00003525908163

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
98.05841633	23.24462109	52.91708136	-70.28017878	-114.12945230	-27.77823755

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy


Zero-point	1.041404	eV

Thermochemistry

Temp		Transl	Rotat	Vibrat	Total
298.15	Entropy (cal.mol-1.K-1):	42.991	31.735	41.076	115.801
	Internal Energy (kcal.mol-1):	0.889	0.889	30.081	31.858
	Constant Volume Heat Capacity (cal.mol-1.K-1):	2.981	2.981	34.579	40.541
	G (kJ.mol-1 // kcal.mol-1)				-8729.2 // -2086.3

Timing

Factor
Cpu	356.00
System	66.04
Elapsed	435.31

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