/Phosphomolybdates P00Mo02O07-2H

Title:	/Phosphomolybdates P00Mo02O07-2H
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/69161
Program:	ADF 2019
Author:	Buils, Jordi
Formula:	H2Mo2O7
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)

11
/Phosphomolybdates P00Mo02O07-2H
Mo	-1.058350	3.036284	-0.549411
O	-2.019205	4.364614	-0.014497
O	-1.894628	2.311728	-2.090853
O	0.718841	3.625850	-0.916653
O	2.356372	5.569006	-2.421605
O	3.539705	4.632396	0.069321
O	1.169598	6.440293	-0.048020
O	-0.996217	1.872501	0.720064
Mo	1.927285	5.099067	-0.817684
H	3.574413	4.851674	1.026388
H	-1.820611	1.336673	-2.186076

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	-54.0195	eV
Kinetic Energy	74.1334	eV
Coulomb (Steric+OrbInt) Energy	-43.1591	eV
XC Energy	-55.5901	eV
Solvation	-1.0346	eV
Total Bonding Energy	-79.6699	eV

Fit Test

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


Sum-of-Fragments:	0.00000000015812
Orthogonalized Fragments:	0.00005210428907
SCF:	0.00004152799683

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
12.28990909	11.81562052	15.33313172	-24.23848756	17.13791904	11.94857847

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy


Zero-point	1.087505	eV

Thermochemistry

Temp		Transl	Rotat	Vibrat	Total
298.15	Entropy (cal.mol-1.K-1):	43.089	31.527	42.979	117.594
	Internal Energy (kcal.mol-1):	0.889	0.889	31.608	33.385
	Constant Volume Heat Capacity (cal.mol-1.K-1):	2.981	2.981	34.886	40.848
	G (kJ.mol-1 // kcal.mol-1)				-7691.5 // -1838.3

Timing

Factor
Cpu	403.73
System	130.53
Elapsed	561.12

Report data

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