Mo8O26_0H_B3LYP

Title:	Mo8O26_0H_B3LYP
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/26218
Program:	ADF 2019
Author:	Petrus, Enric
Formula:	Mo8O26
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]

34
Mo8O26_0H_B3LYP
Mo	4.664115	10.561368	5.441042
Mo	2.213209	3.502505	5.525189
Mo	3.838531	8.539574	8.013683
Mo	3.036348	5.526791	2.952212
Mo	1.194898	6.215429	7.256358
Mo	5.681585	7.850787	3.708037
Mo	2.129455	8.116636	4.753900
Mo	4.746819	5.950677	6.211093
O	4.291300	12.220103	5.012504
O	2.588275	1.844493	5.954415
O	6.280066	10.633166	6.121107
O	0.597117	3.428297	4.845656
O	2.809697	8.807906	9.404022
O	4.064735	5.257980	1.561631
O	5.469274	8.594050	8.640989
O	1.405410	5.471480	2.325604
O	0.897611	6.445961	8.965726
O	5.978274	7.620187	1.998551
O	-0.391375	6.146516	6.525205
O	7.268123	7.919099	4.438702
O	0.529321	8.066606	4.076184
O	6.346872	6.001748	6.888818
O	3.693130	10.262744	7.125741
O	3.182804	3.803315	3.840441
O	1.729468	4.347678	7.235655
O	5.147558	9.718402	3.729089
O	2.611094	9.851908	4.677139
O	4.265850	4.215251	6.288192
O	3.234362	7.513695	3.211072
O	3.641388	6.552926	7.753607
O	1.742195	8.073808	6.703551
O	5.133608	5.992928	4.261439
O	4.422996	8.025109	5.742675
O	2.453444	6.042872	5.232314

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	2.534362	eV

Thermochemistry

Temp		Transl	Rotat	Vibrat	Total
298.15	Entropy (cal.mol-1.K-1):	47.123	38.463	133.923	219.509
	Internal Energy (kcal.mol-1):	0.889	0.889	80.152	81.930
	Constant Volume Heat Capacity (cal.mol-1.K-1):	2.981	2.981	129.528	135.489
	G (kJ.mol-1 // kcal.mol-1)				NaN // NaN

Timing

Factor
Cpu	133771.28
System	2945.30
Elapsed	138285.10

Report data

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