/Phosphomolybdates P00Mo03O09-1H

Title:	/Phosphomolybdates P00Mo03O09-1H
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/69157
Program:	ADF 2019
Author:	Buils, Jordi
Formula:	HMo3O9
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)

13
/Phosphomolybdates P00Mo03O09-1H
O	-2.465096	-0.715685	-1.055711
O	-0.904507	1.825662	-0.237986
Mo	-2.673314	1.151967	-0.470782
Mo	-1.017394	-1.826875	-1.343106
O	0.492968	-0.798260	-1.073790
Mo	0.819310	1.056892	-0.502641
O	-1.062887	-3.354371	-0.293355
O	1.703443	1.938108	-1.670490
O	1.738293	1.120362	0.937202
O	-3.526025	2.091288	-1.615938
O	-3.550660	1.267151	0.990912
O	-1.043485	-2.411244	-2.931593
H	-1.036960	-3.220419	0.685709

MOLECULAR INFO

Charge:	1
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	-74.8082	eV
Kinetic Energy	88.0129	eV
Coulomb (Steric+OrbInt) Energy	-44.1469	eV
XC Energy	-60.5254	eV
Solvation	-3.9687	eV
Total Bonding Energy	-95.4364	eV

Fit Test

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


Sum-of-Fragments:	0.00000000022077
Orthogonalized Fragments:	0.00011701661048
SCF:	0.00005148465170

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
-4.05690072	7.26482885	1.92299936	8.87423036	-1.76430812	-4.81732964

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy


Zero-point	1.012316	eV

Thermochemistry

Temp		Transl	Rotat	Vibrat	Total
298.15	Entropy (cal.mol-1.K-1):	44.125	33.558	49.581	127.265
	Internal Energy (kcal.mol-1):	0.889	0.889	31.549	33.326
	Constant Volume Heat Capacity (cal.mol-1.K-1):	2.981	2.981	43.230	49.192
	G (kJ.mol-1 // kcal.mol-1)				-9225.1 // -2204.8

Timing

Factor
Cpu	647.01
System	183.22
Elapsed	867.04

Report data

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