Mo2O7_2H_PBE0

Title:	Mo2O7_2H_PBE0
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/26348
Program:	ADF 2019
Author:	Petrus, Enric
Formula:	H2Mo2O7
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]

11
Mo2O7_2H_PBE0
Mo	-0.596074	5.812194	2.405872
Mo	-1.041698	3.011797	4.776809
O	0.327541	2.355391	5.933603
O	-1.674719	5.137268	1.230848
O	-0.642239	4.722397	3.991802
O	-0.986850	7.659812	2.687852
O	-2.493114	3.146209	5.716887
O	0.998495	5.731651	1.727609
O	-1.356158	1.875336	3.507580
H	0.988890	1.763267	5.538922
H	-1.903530	7.941712	2.544282

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	1.118763	eV

Thermochemistry

Temp		Transl	Rotat	Vibrat	Total
298.15	Entropy (cal.mol-1.K-1):	43.089	31.584	35.368	110.040
	Internal Energy (kcal.mol-1):	0.889	0.889	31.167	32.944
	Constant Volume Heat Capacity (cal.mol-1.K-1):	2.981	2.981	30.641	36.603
	G (kJ.mol-1 // kcal.mol-1)				NaN // NaN

Timing

Factor
Cpu	2925.64
System	250.82
Elapsed	3215.93

Report data

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