Ta2O7_1H

Title:	Ta2O7_1H
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/30219
Program:	ADF 2019
Author:	Petrus, Enric
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
Ta2O7_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

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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