/PBE/Mo Mo03O10-0H

Title:	/PBE/Mo Mo03O10-0H
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/94802
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
/PBE/Mo Mo03O10-0H
Mo	3.174615	2.266489	12.130670
Mo	3.799356	5.340845	10.308262
Mo	4.079480	7.873810	12.833298
O	3.421345	5.608136	8.623202
O	5.521301	5.086814	10.437993
O	3.763087	0.877961	11.202525
O	4.375993	2.664274	13.366095
O	3.302011	6.875091	11.293574
O	5.291812	9.030444	12.259408
O	4.863628	6.762334	13.964228
O	2.805343	8.757167	13.688811
O	2.867954	3.813647	10.913023
O	1.658295	1.823687	12.931191

MOLECULAR INFO

Charge:

-2

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	-68.7052	eV
Kinetic Energy	-22.9233	eV
Coulomb (Steric+OrbInt) Energy	66.0030	eV
XC Energy	-78.4440	eV
Solvation	-6.7650	eV
Total Bonding Energy	-110.8345	eV

Fit Test

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


Sum-of-Fragments:	0.00000000010815
Orthogonalized Fragments:	0.00004545005964
SCF:	0.00002346795390

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
-38.38425773	-48.28166878	-119.20764781	134.21972314

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
559.87344645	-231.17821321	-527.65037051	370.78872192	-678.82523697	-930.66216837

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy


Zero-point	0.785750	eV

Thermochemistry

Temp		Transl	Rotat	Vibrat	Total
298.15	Entropy (cal.mol-1.K-1):	44.226	34.411	63.061	141.698
	Internal Energy (kcal.mol-1):	0.889	0.889	27.366	29.144
	Constant Volume Heat Capacity (cal.mol-1.K-1):	2.981	2.981	47.426	53.387
	G (kJ.mol-1 // kcal.mol-1)				-10746.2 // -2568.4

Report data

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