/Phosphomolybdates P00Mo02O07-0H

Title:	/Phosphomolybdates P00Mo02O07-0H
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/69163
Program:	ADF 2019
Author:	Buils, Jordi
Formula:	Mo2O7
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
/Phosphomolybdates P00Mo02O07-0H
Mo	-1.099119	3.062362	-0.569065
O	-2.129947	4.432955	-0.151346
O	-1.757726	2.258993	-1.999731
O	0.704239	3.638061	-0.944015
O	2.330371	5.696769	-2.436228
O	3.411717	4.569184	-0.019209
O	1.241394	6.453858	0.118269
O	-1.086751	1.919905	0.780286
Mo	1.931562	5.122437	-0.812393

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	-46.7834	eV
Kinetic Energy	77.9586	eV
Coulomb (Steric+OrbInt) Energy	-41.5820	eV
XC Energy	-63.2147	eV
Solvation	-7.4995	eV
Total Bonding Energy	-81.1211	eV

Fit Test

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


Sum-of-Fragments:	0.00000000015772
Orthogonalized Fragments:	0.00004922943053
SCF:	0.00003530523532

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
45.81341879	-39.78518999	4.92214491	-123.45370962	30.48011017	77.64029083

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy


Zero-point	0.551333	eV

Thermochemistry

Temp		Transl	Rotat	Vibrat	Total
298.15	Entropy (cal.mol-1.K-1):	43.069	31.472	25.169	99.710
	Internal Energy (kcal.mol-1):	0.889	0.889	16.781	18.559
	Constant Volume Heat Capacity (cal.mol-1.K-1):	2.981	2.981	25.021	30.983
	G (kJ.mol-1 // kcal.mol-1)				-7871.2 // -1881.3

Timing

Factor
Cpu	249.46
System	89.95
Elapsed	356.83

Report data

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