/Phosphomolybdates P00Mo03O11-2H

Title:	/Phosphomolybdates P00Mo03O11-2H
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/69167
Program:	ADF 2019
Author:	Buils, Jordi
Formula:	H2Mo3O11
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)

16
/Phosphomolybdates P00Mo03O11-2H
Mo	3.722748	3.580681	7.229348
Mo	7.086442	3.887961	9.615266
Mo	4.808292	1.606841	9.632505
O	2.918959	3.028933	5.777084
O	8.766715	3.509509	9.319276
O	6.532310	2.187877	10.394949
O	3.813069	1.558267	11.069762
O	6.996973	4.973062	10.977281
O	2.689453	4.791844	7.944157
O	5.295587	3.404164	8.726121
O	6.987559	5.215759	8.079118
O	3.456839	1.925476	8.247173
O	5.151224	4.505378	6.320086
O	5.267051	-0.022579	9.181437
H	5.886336	4.779753	6.964864
H	7.884773	5.359536	7.718096

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	-81.9942	eV
Kinetic Energy	120.6069	eV
Coulomb (Steric+OrbInt) Energy	-60.6132	eV
XC Energy	-99.7223	eV
Solvation	-7.0018	eV
Total Bonding Energy	-128.7247	eV

Fit Test

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


Sum-of-Fragments:	0.00000000024348
Orthogonalized Fragments:	0.00012914697647
SCF:	0.00006003170118

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
148.59208910	-152.25388588	-484.67769086	308.46222984	-275.90074693	-457.05431893

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy


Zero-point	1.484996	eV

Thermochemistry

Temp		Transl	Rotat	Vibrat	Total
298.15	Entropy (cal.mol-1.K-1):	44.342	33.882	63.861	142.085
	Internal Energy (kcal.mol-1):	0.889	0.889	43.714	45.491
	Constant Volume Heat Capacity (cal.mol-1.K-1):	2.981	2.981	54.786	60.747
	G (kJ.mol-1 // kcal.mol-1)				-12404.5 // -2964.7

Timing

Factor
Cpu	1432.95
System	310.28
Elapsed	1819.53

Report data

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