Mo4O13_1H_PBE0

Title:	Mo4O13_1H_PBE0
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/26343
Program:	ADF 2019
Author:	Petrus, Enric
Formula:	HMo4O13
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]

18
Mo4O13_1H_PBE0
Mo	0.755030	5.245623	3.027765
Mo	-0.787676	2.317764	7.543719
Mo	-0.964533	2.618801	3.829955
Mo	1.068619	5.271394	6.248679
O	-0.437337	1.045799	3.302749
O	0.334155	6.606306	7.088676
O	-0.302344	3.708461	2.382408
O	0.197656	3.837323	7.505094
O	0.137129	4.128398	4.769293
O	2.182893	5.046450	2.042673
O	-2.239518	2.611871	8.430946
O	-0.164220	6.564752	2.349135
O	0.091403	0.875019	8.414925
O	-1.206863	1.976930	5.814128
O	1.554696	6.136884	4.592264
O	-2.676514	2.705499	3.533441
O	2.646572	5.040577	6.946214
H	0.941852	0.582310	8.056209

MOLECULAR INFO

Charge:	-1
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	1.435516	eV

Thermochemistry

Temp		Transl	Rotat	Vibrat	Total
298.15	Entropy (cal.mol-1.K-1):	45.062	35.383	67.086	147.531
	Internal Energy (kcal.mol-1):	0.889	0.889	43.447	45.224
	Constant Volume Heat Capacity (cal.mol-1.K-1):	2.981	2.981	60.127	66.088
	G (kJ.mol-1 // kcal.mol-1)				NaN // NaN

Timing

Factor
Cpu	13286.03
System	979.49
Elapsed	14418.56

Report data

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