/Phosphomolybdates P00Mo03O10-0H

Title:	/Phosphomolybdates P00Mo03O10-0H
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/69126
Program:	ADF 2019
Author:	Buils, Jordi
Formula:	Mo3O10
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)

13
/Phosphomolybdates P00Mo03O10-0H
Mo	2.691976	2.087457	12.317323
Mo	3.931315	5.195328	10.861731
Mo	4.329390	8.326173	12.831131
O	3.527497	5.737383	9.260638
O	5.579819	4.655141	10.832549
O	4.286837	1.360865	12.467814
O	2.044410	2.382835	13.927710
O	3.742548	6.604669	12.078365
O	3.545161	9.643206	11.964827
O	6.073847	8.509351	12.686021
O	3.874703	8.404552	14.530260
O	2.780309	3.788731	11.323649
O	1.628718	0.971683	11.464206

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	-70.4924	eV
Kinetic Energy	109.8373	eV
Coulomb (Steric+OrbInt) Energy	-61.6715	eV
XC Energy	-85.0961	eV
Solvation	-6.6141	eV
Total Bonding Energy	-114.0368	eV

Fit Test

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


Sum-of-Fragments:	0.00000000023131
Orthogonalized Fragments:	0.00007521353888
SCF:	0.00005066022734

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
582.05084275	-240.82178194	-499.76234817	334.34759100	-700.75055651	-916.39843375

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy


Zero-point	0.807113	eV

Thermochemistry

Temp		Transl	Rotat	Vibrat	Total
298.15	Entropy (cal.mol-1.K-1):	44.226	34.556	42.776	121.557
	Internal Energy (kcal.mol-1):	0.889	0.889	25.317	27.094
	Constant Volume Heat Capacity (cal.mol-1.K-1):	2.981	2.981	39.095	45.057
	G (kJ.mol-1 // kcal.mol-1)				-11038.7 // -2638.3

Timing

Factor
Cpu	740.61
System	213.07
Elapsed	998.01

Report data

Creative Commons License

This HTML file

Creative Commons License