Mo1O4_2H_B3LYP

Title:	Mo1O4_2H_B3LYP
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/26243
Program:	ADF 2019
Author:	Petrus, Enric
Formula:	H2MoO4
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]

7
Mo1O4_2H_B3LYP
Mo	0.202619	1.247846	2.766644
O	1.267393	-0.340994	2.544925
O	-0.682081	1.599638	1.307541
O	1.273866	2.760575	3.288021
O	-0.926932	0.941801	4.062194
H	1.600362	3.334605	2.571790
H	1.583015	-0.535651	1.654068

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	0.836815	eV

Thermochemistry

Temp		Transl	Rotat	Vibrat	Total
298.15	Entropy (cal.mol-1.K-1):	41.191	26.573	18.061	85.825
	Internal Energy (kcal.mol-1):	0.889	0.889	22.176	23.953
	Constant Volume Heat Capacity (cal.mol-1.K-1):	2.981	2.981	16.999	22.960
	G (kJ.mol-1 // kcal.mol-1)				NaN // NaN

Timing

Factor
Cpu	635.83
System	70.87
Elapsed	719.32

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