/Phosphomolybdates P00Mo03O09-2H

Title:	/Phosphomolybdates P00Mo03O09-2H
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/69150
Program:	ADF 2019
Author:	Buils, Jordi
Formula:	H2Mo3O9
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)

14
/Phosphomolybdates P00Mo03O09-2H
O	-2.473359	-0.649308	-1.044769
O	-0.970015	1.808199	-0.274745
Mo	-2.679392	1.146534	-0.472079
Mo	-1.019206	-1.822022	-1.336696
O	0.484111	-0.802785	-1.056556
Mo	0.822714	1.053446	-0.505211
O	-1.084136	-3.353763	-0.318294
O	1.725667	1.904049	-1.666636
O	1.734210	1.131642	0.926229
O	-3.456836	2.038797	-1.666684
O	-3.608585	1.307458	1.097506
O	-1.032653	-2.392221	-2.921992
H	-0.973636	-3.249626	0.660757
H	-4.437357	1.843657	1.158327

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	-78.2987	eV
Kinetic Energy	82.0166	eV
Coulomb (Steric+OrbInt) Energy	-31.0842	eV
XC Energy	-55.7546	eV
Solvation	-9.9681	eV
Total Bonding Energy	-93.0889	eV

Fit Test

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


Sum-of-Fragments:	0.00000000022098
Orthogonalized Fragments:	0.00013819093177
SCF:	0.00005599675452

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
27.29808264	-15.05020602	-4.02131784	-0.71485536	2.19536431	-26.58322728

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy


Zero-point	1.257635	eV

Thermochemistry

Temp		Transl	Rotat	Vibrat	Total
298.15	Entropy (cal.mol-1.K-1):	44.132	33.579	51.270	128.982
	Internal Energy (kcal.mol-1):	0.889	0.889	38.121	39.899
	Constant Volume Heat Capacity (cal.mol-1.K-1):	2.981	2.981	46.181	52.142
	G (kJ.mol-1 // kcal.mol-1)				-8973.2 // -2144.6

Timing

Factor
Cpu	641.38
System	186.74
Elapsed	862.42

Report data

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