/Phosphomolybdates P00Mo03O10-2H

Title:	/Phosphomolybdates P00Mo03O10-2H
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/69152
Program:	ADF 2019
Author:	Buils, Jordi
Formula:	H2Mo3O10
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)

15
/Phosphomolybdates P00Mo03O10-2H
Mo	2.585063	1.863760	12.209729
Mo	4.326379	4.976205	11.402990
Mo	4.349980	8.297607	12.786582
O	3.765175	5.598433	9.898458
O	5.835865	4.206603	11.094903
O	3.910505	0.854041	11.770285
O	2.184316	1.549920	13.854961
O	4.604088	6.404928	12.626362
O	3.382130	8.875669	11.483139
O	5.995282	9.235739	12.717827
O	3.516158	8.611151	14.260314
O	3.063400	3.709493	12.038401
O	1.137939	1.420196	11.067300
H	0.244671	1.493126	11.470560
H	6.411841	9.427561	13.586742

MOLECULAR INFO

Charge:	0
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	-77.8481	eV
Kinetic Energy	105.4681	eV
Coulomb (Steric+OrbInt) Energy	-61.2423	eV
XC Energy	-77.3586	eV
Solvation	-1.3645	eV
Total Bonding Energy	-112.3454	eV

Fit Test

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


Sum-of-Fragments:	0.00000000023162
Orthogonalized Fragments:	0.00007749930017
SCF:	0.00005677305030

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
-18.30169182	29.29320734	9.69448544	-24.78036385	47.34817927	43.08205567

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy


Zero-point	1.347755	eV

Thermochemistry

Temp		Transl	Rotat	Vibrat	Total
298.15	Entropy (cal.mol-1.K-1):	44.239	34.505	50.673	129.417
	Internal Energy (kcal.mol-1):	0.889	0.889	38.966	40.744
	Constant Volume Heat Capacity (cal.mol-1.K-1):	2.981	2.981	44.890	50.852
	G (kJ.mol-1 // kcal.mol-1)				-10828.2 // -2588

Timing

Factor
Cpu	3065.07
System	295.24
Elapsed	3516.02

Report data

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