Mo5O17_0H_PBE0

Title:	Mo5O17_0H_PBE0
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/26338
Program:	ADF 2019
Author:	Petrus, Enric
Formula:	Mo5O17
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]

22
Mo5O17_0H_PBE0
Mo	0.079168	5.424346	3.255001
Mo	-0.388876	2.246635	6.415166
Mo	-1.783868	2.792952	3.656824
Mo	1.486277	4.884641	6.016129
Mo	1.824608	2.246173	3.551460
O	3.185184	1.410772	4.309825
O	1.948479	1.903411	1.822545
O	1.952447	4.086419	3.837009
O	0.206865	1.597834	4.211875
O	-2.205528	1.453950	2.596380
O	0.781718	5.537015	7.485692
O	-0.556019	3.748422	2.459177
O	1.441837	2.962592	6.402744
O	-0.487617	4.094997	5.043235
O	1.027430	6.031844	1.903067
O	-1.033181	2.986810	7.869992
O	-1.377868	6.401135	3.198273
O	-0.029207	0.601000	6.921965
O	-2.056938	2.001677	5.424785
O	0.961388	6.296031	4.773774
O	-3.199067	3.828421	3.590968
O	3.206337	5.189405	6.230235

MOLECULAR INFO

Charge:	-4
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	1.546402	eV

Thermochemistry

Temp		Transl	Rotat	Vibrat	Total
298.15	Entropy (cal.mol-1.K-1):	45.769	35.971	91.927	173.667
	Internal Energy (kcal.mol-1):	0.889	0.889	50.198	51.976
	Constant Volume Heat Capacity (cal.mol-1.K-1):	2.981	2.981	84.595	90.557
	G (kJ.mol-1 // kcal.mol-1)				NaN // NaN

Timing

Factor
Cpu	25046.06
System	1413.32
Elapsed	26712.32

Report data

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