Mo5O17_0H_B3LYP

Title:	Mo5O17_0H_B3LYP
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/26230
Program:	ADF 2019
Author:	Petrus, Enric
Formula:	Mo5O17
Calculation type:	Frequencies (Solvation)
Method(s):	DFT ( B3LYP == 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_B3LYP
Mo	0.239065	5.605026	2.913784
Mo	-0.387421	2.132066	6.636156
Mo	-1.818508	2.874640	3.898238
Mo	1.295463	4.846138	6.017135
Mo	1.868196	2.217503	3.405085
O	3.254156	1.382790	4.161183
O	1.969576	2.012875	1.633413
O	1.843358	4.037319	3.866712
O	0.290295	1.541376	4.050849
O	-2.307318	1.660769	2.706539
O	0.567005	5.667778	7.397087
O	-0.678514	3.955196	2.605451
O	1.400904	2.992893	6.684994
O	-0.555995	3.832132	5.372880
O	1.447789	5.913328	1.663285
O	-1.093957	2.624293	8.175458
O	-1.047450	6.762855	2.551071
O	0.169539	0.463233	6.870128
O	-2.000302	1.784824	5.528736
O	0.730230	6.242515	4.646568
O	-3.215618	3.941171	4.010835
O	3.013073	5.235764	6.180533

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	1.515384	eV

Thermochemistry

Temp		Transl	Rotat	Vibrat	Total
298.15	Entropy (cal.mol-1.K-1):	45.769	36.167	95.608	177.544
	Internal Energy (kcal.mol-1):	0.889	0.889	49.745	51.522
	Constant Volume Heat Capacity (cal.mol-1.K-1):	2.981	2.981	85.315	91.276
	G (kJ.mol-1 // kcal.mol-1)				NaN // NaN

Timing

Factor
Cpu	31222.30
System	934.93
Elapsed	32447.32

Report data

Creative Commons License

This HTML file

Creative Commons License