Mo4O13_0H_B3LYP

Title:	Mo4O13_0H_B3LYP
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/26236
Program:	ADF 2019
Author:	Petrus, Enric
Formula:	Mo4O13
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]

17
Mo4O13_0H_B3LYP
Mo	0.881598	5.075651	3.111550
Mo	-0.772440	2.404416	7.510810
Mo	-1.144581	2.619597	3.936116
Mo	0.899690	5.385175	6.381203
O	-0.521665	1.020197	3.581944
O	0.352401	6.888100	7.102685
O	-0.290534	3.618606	2.484265
O	-0.229980	4.202389	7.604394
O	0.052286	4.133177	4.864969
O	2.413625	4.584747	2.399071
O	-1.824531	1.983419	8.860791
O	0.225316	6.396962	2.149881
O	0.643697	1.356219	7.519629
O	-1.672164	2.228052	5.868981
O	1.516151	6.104471	4.668419
O	-2.796884	2.685296	3.349608
O	2.446715	4.985630	7.110302

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	1.143089	eV

Thermochemistry

Temp		Transl	Rotat	Vibrat	Total
298.15	Entropy (cal.mol-1.K-1):	45.057	35.317	61.635	142.009
	Internal Energy (kcal.mol-1):	0.889	0.889	36.002	37.779
	Constant Volume Heat Capacity (cal.mol-1.K-1):	2.981	2.981	57.572	63.533
	G (kJ.mol-1 // kcal.mol-1)				NaN // NaN

Timing

Factor
Cpu	11940.03
System	829.65
Elapsed	12912.44

Report data

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