Ta2O7_2H

Title:	Ta2O7_2H
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/30216
Program:	ADF 2019
Author:	Petrus, Enric
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
Ta2O7_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

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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