Mo8O26_2H_B3LYP

Title:	Mo8O26_2H_B3LYP
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/26216
Program:	ADF 2019
Author:	Petrus, Enric
Formula:	H2Mo8O26
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]

36
Mo8O26_2H_B3LYP
Mo	4.633814	10.614050	5.536664
Mo	2.284880	3.369329	5.454229
Mo	3.834988	8.478831	8.060514
Mo	3.085685	5.503547	2.930370
Mo	1.272375	6.104277	7.067786
Mo	5.647534	7.878209	3.924986
Mo	2.107069	8.144968	4.732723
Mo	4.811509	5.836676	6.258672
O	4.273377	12.270231	5.147762
O	2.643750	1.712516	5.841955
O	6.243330	10.651701	6.210688
O	0.675336	3.334030	4.780107
O	2.780854	8.588955	9.460195
O	4.140351	5.393476	1.531076
O	5.454998	8.558285	8.680654
O	1.465805	5.424238	2.309750
O	0.970129	6.566402	8.883056
O	5.950617	7.415659	2.110001
O	-0.321843	6.024775	6.426614
O	7.241451	7.957814	4.566800
O	0.520628	8.110840	4.047197
O	6.398021	5.870584	6.944004
O	3.653718	10.189761	7.181057
O	3.265828	3.792613	3.810015
O	1.754799	4.283775	7.169001
O	5.164650	9.698526	3.822805
O	2.642444	9.856782	4.693831
O	4.276397	4.124772	6.297309
O	3.256420	7.472602	3.272312
O	3.662548	6.509469	7.719425
O	1.775571	8.031331	6.670598
O	5.142784	5.951141	4.320728
O	4.540503	7.953016	5.717683
O	2.379432	6.029141	5.274998
H	1.586592	7.176954	9.352386
H	5.334569	6.804872	1.650389

MOLECULAR INFO

Charge:	-2
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	2.999845	eV

Thermochemistry

Temp		Transl	Rotat	Vibrat	Total
298.15	Entropy (cal.mol-1.K-1):	47.128	38.472	152.919	238.519
	Internal Energy (kcal.mol-1):	0.889	0.889	93.383	95.160
	Constant Volume Heat Capacity (cal.mol-1.K-1):	2.981	2.981	141.130	147.092
	G (kJ.mol-1 // kcal.mol-1)				NaN // NaN

Timing

Factor
Cpu	145669.35
System	3205.65
Elapsed	150628.45

Report data

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