Mo4O13_2H_PBE0

Title:	Mo4O13_2H_PBE0
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/26342
Program:	ADF 2019
Author:	Petrus, Enric
Formula:	H2Mo4O13
Calculation type:	Frequencies (Solvation)
Method(s):	DFT ( PBE0 == Not Default == )
Core Treatment :	Frozen Orbital(s)
Symmetry :	NOSYM
Temperature	298.150000 K
Pressure	1.000000 atm

ATOM INFO

Atomic coordinates [Å]

19
Mo4O13_2H_PBE0
Mo	0.585177	5.184939	3.051065
Mo	-0.893694	2.398045	7.579474
Mo	-0.996040	2.503608	3.889126
Mo	1.155705	5.151524	6.227269
O	-0.292801	0.977333	3.471767
O	0.735260	6.617994	7.046492
O	-0.276664	3.602456	2.413373
O	0.134341	3.900178	7.496841
O	-0.035421	4.179185	4.763907
O	1.882155	5.339966	1.678507
O	-2.309565	2.730824	8.494827
O	-0.549331	6.424385	2.710485
O	-0.037688	0.945922	8.433773
O	-1.363854	2.037693	5.856959
O	1.636164	5.918179	4.470934
O	-2.650159	2.437883	3.381457
O	2.736395	4.715481	6.783470
H	0.793076	0.616308	8.048547
H	2.646647	4.739920	1.668428

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

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy


Zero-point	1.719500	eV

Thermochemistry

Temp		Transl	Rotat	Vibrat	Total
298.15	Entropy (cal.mol-1.K-1):	45.067	35.373	76.404	156.844
	Internal Energy (kcal.mol-1):	0.889	0.889	51.031	52.809
	Constant Volume Heat Capacity (cal.mol-1.K-1):	2.981	2.981	64.884	70.845
	G (kJ.mol-1 // kcal.mol-1)				NaN // NaN

Timing

Factor
Cpu	14386.56
System	1017.10
Elapsed	15582.72

Report data

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