/PBE/Ta Ta02O7-2H

Title:	/PBE/Ta Ta02O7-2H
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/94581
Program:	ADF 2019
Author:	Buils, Jordi
Formula:	H2O7Ta2
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
/PBE/Ta Ta02O7-2H
Ta	-0.555642	5.810416	2.344508
Ta	-1.106402	2.981573	4.800523
O	0.421555	2.381937	5.898766
O	-1.578563	5.177659	1.006485
O	-0.721260	4.676855	3.921069
O	-1.045135	7.680614	2.750271
O	-2.503446	3.200029	5.921419
O	1.163981	5.827612	1.798412
O	-1.528230	1.723240	3.584969
H	1.042793	1.765330	5.466273
H	-1.969107	7.931769	2.559373

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	-54.7046	eV
Kinetic Energy	79.1197	eV
Coulomb (Steric+OrbInt) Energy	-25.7976	eV
XC Energy	-81.1394	eV
Solvation	-8.4031	eV
Total Bonding Energy	-90.9251	eV

Fit Test

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


Sum-of-Fragments:	0.00000000010035
Orthogonalized Fragments:	0.00006111813751
SCF:	0.00007791154351

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
9.87471071	-39.19809091	-31.07910722	50.98932386

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
103.04420004	16.70889990	54.43064079	-73.71679961	-120.30248310	-29.32740043

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy


Zero-point	1.042512	eV

Thermochemistry

Temp		Transl	Rotat	Vibrat	Total
298.15	Entropy (cal.mol-1.K-1):	44.368	32.446	35.123	111.938
	Internal Energy (kcal.mol-1):	0.889	0.889	29.567	31.344
	Constant Volume Heat Capacity (cal.mol-1.K-1):	2.981	2.981	32.563	38.525
	G (kJ.mol-1 // kcal.mol-1)				-8779 // -2098.2

Timing

Factor
Cpu	286.99
System	88.94
Elapsed	396.25

Report data

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