/PBE/PMo P00Mo03O09-2H

Title:	/PBE/PMo P00Mo03O09-2H
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/94536
Program:	ADF 2019
Author:	Buils, Jordi
Formula:	H2Mo3O9
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)

14
/PBE/PMo P00Mo03O09-2H
O	-2.473359	-0.649308	-1.044769
O	-0.970015	1.808199	-0.274745
Mo	-2.679392	1.146534	-0.472079
Mo	-1.019206	-1.822022	-1.336696
O	0.484111	-0.802785	-1.056556
Mo	0.822714	1.053446	-0.505211
O	-1.084136	-3.353763	-0.318294
O	1.725667	1.904049	-1.666636
O	1.734210	1.131642	0.926229
O	-3.456836	2.038797	-1.666684
O	-3.608585	1.307458	1.097506
O	-1.032653	-2.392221	-2.921992
H	-0.973636	-3.249626	0.660757
H	-4.437357	1.843657	1.158327

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	-78.2987	eV
Kinetic Energy	82.0166	eV
Coulomb (Steric+OrbInt) Energy	-31.0842	eV
XC Energy	-55.7546	eV
Solvation	-9.9681	eV
Total Bonding Energy	-93.0889	eV

Fit Test

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


Sum-of-Fragments:	0.00000000022098
Orthogonalized Fragments:	0.00013819093177
SCF:	0.00005599675452

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Multipole Derived Atomic Charges

Multipole Derived Atomic Charges (a.u.)

Multipole molecular moments

Dipole moment

X	Y	Z	Total
-16.91702962	-1.32749000	-1.92694538	17.07809238

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
27.29808264	-15.05020602	-4.02131784	-0.71485536	2.19536431	-26.58322728

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy


Zero-point	1.257635	eV

Thermochemistry

Temp		Transl	Rotat	Vibrat	Total
298.15	Entropy (cal.mol-1.K-1):	44.132	33.579	51.270	128.982
	Internal Energy (kcal.mol-1):	0.889	0.889	38.121	39.899
	Constant Volume Heat Capacity (cal.mol-1.K-1):	2.981	2.981	46.181	52.142
	G (kJ.mol-1 // kcal.mol-1)				-8973.2 // -2144.6

Timing

Factor
Cpu	641.38
System	186.74
Elapsed	862.42

Report data

Creative Commons License

This HTML file

Creative Commons License