Mo3O10_2H_PBE0

Title:	Mo3O10_2H_PBE0
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/26345
Program:	ADF 2019
Author:	Petrus, Enric
Formula:	H2Mo3O10
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]

15
Mo3O10_2H_PBE0
Mo	3.125380	1.933502	11.793544
Mo	4.664411	5.271481	11.373934
Mo	3.314284	8.426097	12.729324
O	4.877029	5.107643	9.662992
O	6.243742	5.515124	12.042009
O	1.594208	1.890126	12.601810
O	2.824186	1.717501	10.100102
O	3.572747	6.806868	11.712516
O	4.636712	8.651911	13.827261
O	1.879342	8.248725	13.682766
O	3.204480	9.998365	11.654449
O	3.938211	3.656177	12.102767
O	4.215912	0.472558	12.356081
H	4.064786	0.132346	13.253440
H	2.314068	10.290259	11.408052

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	1.388721	eV

Thermochemistry

Temp		Transl	Rotat	Vibrat	Total
298.15	Entropy (cal.mol-1.K-1):	44.239	34.622	46.884	125.744
	Internal Energy (kcal.mol-1):	0.889	0.889	39.297	41.074
	Constant Volume Heat Capacity (cal.mol-1.K-1):	2.981	2.981	42.431	48.393
	G (kJ.mol-1 // kcal.mol-1)				NaN // NaN

Timing

Factor
Cpu	6488.09
System	567.72
Elapsed	7152.33

Report data

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