/PBE/Ta Ta04O12-1H

Title:	/PBE/Ta Ta04O12-1H
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/94577
Program:	ADF 2019
Author:	Buils, Jordi
Formula:	HO12Ta4
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)

17
/PBE/Ta Ta04O12-1H
Ta	-2.025169	0.021050	1.156653
Ta	0.444758	2.672763	0.029283
Ta	0.436809	-2.662185	0.066342
Ta	2.597098	-0.018196	-1.557991
O	-1.044951	1.593571	0.751443
O	-1.086388	-1.545368	0.645693
O	1.851862	1.591402	-0.751410
O	1.869024	-1.626821	-0.732865
O	-2.301239	-0.030885	2.902251
O	-0.206049	3.802772	-1.210763
O	-0.160564	-3.874749	-1.121405
O	2.237319	-0.030445	-3.325639
O	-3.731303	0.071881	0.249548
O	1.149785	3.665924	1.355389
O	1.094529	-3.560335	1.481256
O	4.390271	-0.007764	-1.354784
H	-4.558130	0.063538	0.769298

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	-100.4362	eV
Kinetic Energy	134.3873	eV
Coulomb (Steric+OrbInt) Energy	-37.8543	eV
XC Energy	-134.6382	eV
Solvation	-14.9813	eV
Total Bonding Energy	-153.5227	eV

Fit Test

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


Sum-of-Fragments:	0.00000000017887
Orthogonalized Fragments:	0.00011166796361
SCF:	0.00013361310047

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
-19.58041952	0.07020353	6.37310517	20.59160573

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
28.99698380	-0.36140789	33.67329722	-53.88745384	1.42608645	24.89047004

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy


Zero-point	1.194842	eV

Thermochemistry

Temp		Transl	Rotat	Vibrat	Total
298.15	Entropy (cal.mol-1.K-1):	46.323	36.897	63.993	147.213
	Internal Energy (kcal.mol-1):	0.889	0.889	37.443	39.221
	Constant Volume Heat Capacity (cal.mol-1.K-1):	2.981	2.981	56.005	61.966
	G (kJ.mol-1 // kcal.mol-1)				-14829.7 // -3544.4

Timing

Factor
Cpu	7560.13
System	765.25
Elapsed	8416.17

Report data

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