Mo5O16_0H_B3LYP

Title:	Mo5O16_0H_B3LYP
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/26233
Program:	ADF 2019
Author:	Petrus, Enric
Formula:	Mo5O16
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]

21
Mo5O16_0H_B3LYP
Mo	2.652027	0.166458	0.000000
Mo	-2.510634	-0.040222	0.000000
Mo	-0.093966	0.960093	-2.067489
Mo	-0.093966	0.960093	2.067489
Mo	0.085472	-2.033410	0.000000
O	-0.259151	0.400617	0.000000
O	4.387053	0.313039	0.000000
O	-4.252007	-0.015290	0.000000
O	1.937191	0.887474	-1.563944
O	-2.086565	0.627476	1.734779
O	2.191963	-1.606552	0.000000
O	-2.022203	-1.816620	0.000000
O	-0.161031	2.703608	-2.012531
O	-0.161031	2.703608	2.012531
O	-0.014275	0.577667	-3.776660
O	-0.014275	0.577667	3.776660
O	0.114187	-1.423193	-1.748404
O	0.114187	-1.423193	1.748404
O	0.176397	-3.782073	0.010000
O	-2.086565	0.627476	-1.734779
O	1.937191	0.887474	1.563944

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	1.528186	eV

Thermochemistry

Temp		Transl	Rotat	Vibrat	Total
298.15	Entropy (cal.mol-1.K-1):	45.706	35.909	83.148	164.762
	Internal Energy (kcal.mol-1):	0.889	0.889	48.698	50.475
	Constant Volume Heat Capacity (cal.mol-1.K-1):	2.981	2.981	78.957	84.919
	G (kJ.mol-1 // kcal.mol-1)				NaN // NaN

Timing

Factor
Cpu	20110.34
System	617.18
Elapsed	20922.96

Report data

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