Mo4O13_0H_PBE0

Title:	Mo4O13_0H_PBE0
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/26344
Program:	ADF 2019
Author:	Petrus, Enric
Formula:	Mo4O13
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]

17
Mo4O13_0H_PBE0
Mo	0.889782	5.034248	3.152268
Mo	-0.752305	2.445662	7.445837
Mo	-1.166248	2.622966	3.949395
Mo	0.879597	5.386900	6.396441
O	-0.567667	1.020734	3.608272
O	0.340190	6.899512	7.081948
O	-0.287511	3.602140	2.516777
O	-0.271934	4.249981	7.609944
O	0.052577	4.105142	4.896781
O	2.413766	4.531913	2.451651
O	-1.703034	1.927727	8.823853
O	0.260531	6.349671	2.179726
O	0.695664	1.462450	7.351948
O	-1.730053	2.261096	5.857701
O	1.517766	6.069735	4.690562
O	-2.800241	2.701040	3.339052
O	2.407818	5.001189	7.152462

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	1.172299	eV

Thermochemistry

Temp		Transl	Rotat	Vibrat	Total
298.15	Entropy (cal.mol-1.K-1):	45.057	35.251	66.605	146.913
	Internal Energy (kcal.mol-1):	0.889	0.889	37.075	38.852
	Constant Volume Heat Capacity (cal.mol-1.K-1):	2.981	2.981	58.835	64.796
	G (kJ.mol-1 // kcal.mol-1)				NaN // NaN

Timing

Factor
Cpu	11410.05
System	790.01
Elapsed	12334.57

Report data

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