Ta2O7_0H

Title:	Ta2O7_0H
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/30220
Program:	ADF 2019
Author:	Petrus, Enric
Formula:	O7Ta2
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)

9
Ta2O7_0H
Ta	-0.311241	5.989849	2.521067
Ta	-0.871258	3.368210	5.083365
O	0.406895	2.072996	4.770764
O	-0.111913	4.778380	1.145532
O	-0.316728	5.079600	4.271892
O	-1.892631	6.915218	2.290621
O	-1.043932	3.622186	6.905217
O	1.099665	7.182487	2.489252
O	-2.487280	2.805406	4.395446

MOLECULAR INFO

Charge:	-4
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	-47.3610	eV
Kinetic Energy	78.2484	eV
Coulomb (Steric+OrbInt) Energy	-3.7112	eV
XC Energy	-87.0163	eV
Solvation	-29.6505	eV
Total Bonding Energy	-89.4907	eV

Fit Test

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


Sum-of-Fragments:	0.00000000009998
Orthogonalized Fragments:	0.00004627844710
SCF:	0.00006649911346

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
271.87973748	54.61310081	63.06134562	-216.47499115	-312.65824742	-55.40474633

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy


Zero-point	0.494268	eV

Thermochemistry

Temp		Transl	Rotat	Vibrat	Total
298.15	Entropy (cal.mol-1.K-1):	44.355	32.298	34.404	111.057
	Internal Energy (kcal.mol-1):	0.889	0.889	16.377	18.154
	Constant Volume Heat Capacity (cal.mol-1.K-1):	2.981	2.981	28.592	34.553
	G (kJ.mol-1 // kcal.mol-1)				-8694.6 // -2078.1

Timing

Factor
Cpu	217.13
System	71.20
Elapsed	305.09

Report data

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