/PBE/Ta Ta02O7-1H

Title:	/PBE/Ta Ta02O7-1H
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/94582
Program:	ADF 2019
Author:	Buils, Jordi
Formula:	HO7Ta2
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
/PBE/Ta Ta02O7-1H
Ta	-0.348906	6.031457	2.542519
Ta	-0.966280	3.482034	5.086872
O	0.405712	2.096032	4.740812
O	-0.259618	4.725895	1.251388
O	-0.458545	5.192343	4.353869
O	-1.833110	7.080798	2.249103
O	-1.107787	3.650576	6.883190
O	1.167221	7.075185	2.463704
O	-2.560401	2.963604	4.416936
H	0.271999	1.548560	3.943648

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	-51.1436	eV
Kinetic Energy	78.9831	eV
Coulomb (Steric+OrbInt) Energy	-16.5341	eV
XC Energy	-84.1082	eV
Solvation	-17.4546	eV
Total Bonding Energy	-90.2575	eV

Fit Test

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


Sum-of-Fragments:	0.00000000010018
Orthogonalized Fragments:	0.00005863073804
SCF:	0.00007421138525

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Multipole Derived Atomic Charges

Multipole Derived Atomic Charges (a.u.)

Multipole molecular moments

Dipole moment

X	Y	Z	Total
11.57321815	-76.06787742	-49.41109726	91.44242935

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
221.66952221	51.44679751	56.07791966	-228.63243482	-252.75780122	6.96291261

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy


Zero-point	0.772659	eV

Thermochemistry

Temp		Transl	Rotat	Vibrat	Total
298.15	Entropy (cal.mol-1.K-1):	44.362	32.285	43.846	120.493
	Internal Energy (kcal.mol-1):	0.889	0.889	23.896	25.674
	Constant Volume Heat Capacity (cal.mol-1.K-1):	2.981	2.981	33.445	39.406
	G (kJ.mol-1 // kcal.mol-1)				-8748.9 // -2091

Timing

Factor
Cpu	380.95
System	114.01
Elapsed	524.04

Report data

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