/Phosphomolybdates P00Mo02O07-1H

Title:	/Phosphomolybdates P00Mo02O07-1H
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/69162
Program:	ADF 2019
Author:	Buils, Jordi
Formula:	HMo2O7
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)

10
/Phosphomolybdates P00Mo02O07-1H
Mo	-1.128589	3.061331	-0.565479
O	-2.210333	4.389419	-0.166164
O	-1.725366	2.247479	-2.006894
O	0.698416	3.733453	-0.897363
O	2.290276	5.676570	-2.411363
O	3.566032	4.558230	-0.026008
O	1.252464	6.469836	0.078114
O	-1.102291	1.919227	0.773752
Mo	1.922138	5.141153	-0.803989
H	3.641563	4.696744	0.942581

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	-50.3276	eV
Kinetic Energy	76.5060	eV
Coulomb (Steric+OrbInt) Energy	-44.5261	eV
XC Energy	-59.4858	eV
Solvation	-2.6839	eV
Total Bonding Energy	-80.5174	eV

Fit Test

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


Sum-of-Fragments:	0.00000000015796
Orthogonalized Fragments:	0.00005050832406
SCF:	0.00003832368882

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
23.99995231	19.36956433	8.05819970	-50.75499850	27.50328465	26.75504618

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy


Zero-point	0.817726	eV

Thermochemistry

Temp		Transl	Rotat	Vibrat	Total
298.15	Entropy (cal.mol-1.K-1):	43.079	31.543	30.541	105.162
	Internal Energy (kcal.mol-1):	0.889	0.889	23.613	25.390
	Constant Volume Heat Capacity (cal.mol-1.K-1):	2.981	2.981	28.020	33.981
	G (kJ.mol-1 // kcal.mol-1)				-7791.2 // -1862.1

Timing

Factor
Cpu	306.09
System	110.57
Elapsed	437.23

Report data

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