Mo4O13_2H_B3LYP

Title:	Mo4O13_2H_B3LYP
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/26234
Program:	ADF 2019
Author:	Petrus, Enric
Formula:	H2Mo4O13
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]

19
Mo4O13_2H_B3LYP
Mo	0.581320	5.198496	3.036419
Mo	-0.903265	2.389756	7.598209
Mo	-1.000640	2.494874	3.877441
Mo	1.166447	5.160937	6.230804
O	-0.288007	0.963378	3.461398
O	0.739887	6.630475	7.058426
O	-0.278352	3.602571	2.396210
O	0.135345	3.891825	7.502738
O	-0.042853	4.187772	4.759109
O	1.893359	5.345951	1.662164
O	-2.329417	2.728203	8.513776
O	-0.560355	6.442728	2.695359
O	-0.039575	0.929925	8.456485
O	-1.359393	2.029620	5.864706
O	1.642547	5.931706	4.464773
O	-2.665178	2.433803	3.375749
O	2.753603	4.712144	6.783415
H	0.794093	0.604240	8.066219
H	2.660137	4.743419	1.663302

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	1.685626	eV

Thermochemistry

Temp		Transl	Rotat	Vibrat	Total
298.15	Entropy (cal.mol-1.K-1):	45.067	35.411	71.075	151.552
	Internal Energy (kcal.mol-1):	0.889	0.889	49.803	51.581
	Constant Volume Heat Capacity (cal.mol-1.K-1):	2.981	2.981	63.575	69.537
	G (kJ.mol-1 // kcal.mol-1)				NaN // NaN

Timing

Factor
Cpu	14839.64
System	1045.08
Elapsed	16061.86

Report data

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