/Phosphomolybdates P00Mo03O10-1H

Title:	/Phosphomolybdates P00Mo03O10-1H
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/69134
Program:	ADF 2019
Author:	Buils, Jordi
Formula:	HMo3O10
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 P00Mo03O10-1H
Mo	2.673233	2.013874	12.320841
Mo	3.952218	5.166703	11.037658
Mo	4.353097	8.463723	12.771514
O	3.534739	5.600921	9.415392
O	5.585221	4.599648	11.010644
O	4.248175	1.309742	12.343684
O	2.087576	2.074631	13.941536
O	3.827785	6.662053	12.131864
O	3.400252	9.695453	11.954195
O	6.056452	8.761716	12.455140
O	4.063494	8.572046	14.503131
O	2.763049	3.788632	11.638804
O	1.573758	0.902646	11.242369
H	0.639067	0.827906	11.534507

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	-74.0776	eV
Kinetic Energy	107.6368	eV
Coulomb (Steric+OrbInt) Energy	-62.6515	eV
XC Energy	-81.2212	eV
Solvation	-2.9296	eV
Total Bonding Energy	-113.2430	eV

Fit Test

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


Sum-of-Fragments:	0.00000000023145
Orthogonalized Fragments:	0.00007641006205
SCF:	0.00005381201152

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
328.60414998	-209.79164586	-360.08555138	76.41695186	-564.97227001	-405.02110184

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy


Zero-point	1.073571	eV

Thermochemistry

Temp		Transl	Rotat	Vibrat	Total
298.15	Entropy (cal.mol-1.K-1):	44.232	34.573	48.237	127.043
	Internal Energy (kcal.mol-1):	0.889	0.889	32.125	33.902
	Constant Volume Heat Capacity (cal.mol-1.K-1):	2.981	2.981	42.084	48.046
	G (kJ.mol-1 // kcal.mol-1)				-10940.4 // -2614.8

Timing

Factor
Cpu	2047.92
System	543.62
Elapsed	2718.27

Report data

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