Mo3O10_2H_BLYP

Title:	Mo3O10_2H_BLYP
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/26205
Program:	ADF 2019
Author:	Petrus, Enric
Formula:	H2Mo3O10
Calculation type:	Geometry optimization (Solvation)
Method(s):	DFT ( Becke88 LYP )
	Exchange only == Not Default ==
Core Treatment :	Frozen Orbital(s)
Symmetry :	NOSYM
Temperature	298.150000 K
Pressure	1.000000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

15
Mo3O10_2H_BLYP
Mo	3.162922	1.860711	11.813940
Mo	4.483848	5.284550	11.332985
Mo	3.237361	8.439287	12.752377
O	4.642252	5.107291	9.605091
O	6.086986	5.568802	11.959222
O	1.646297	1.669214	12.652606
O	2.871783	1.616916	10.110584
O	3.370627	6.816511	11.693217
O	4.412239	8.408086	14.042837
O	1.650429	8.497632	13.472076
O	3.586237	10.029237	11.730079
O	3.818671	3.661905	12.128630
O	4.422271	0.513208	12.357722
H	4.291047	0.170331	13.271102
H	2.786526	10.475003	11.368578

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

Bonding Energy (Summary)

Type	Value	Units
Electrostatic Energy	-73.9765	eV
Kinetic Energy	-29.1170	eV
Coulomb (Steric+OrbInt) Energy	65.4652	eV
XC Energy	-66.0578	eV
Solvation	-1.4119	eV
Total Bonding Energy	-105.0980	eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)


Sum-of-Fragments:	0.00000000010929
Orthogonalized Fragments:	0.00008020207932
SCF:	0.00003376300940

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Multipole Derived Atomic Charges

Multipole Derived Atomic Charges (a.u.)

Multipole molecular moments

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-31.76915516	-22.93314232	-7.22693474	22.02700554	-16.72286786	9.74214961

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy


Zero-point	1.299762	eV

Thermochemistry

Temp		Transl	Rotat	Vibrat	Total
298.15	Entropy (cal.mol-1.K-1):	44.239	34.616	71.716	150.570
	Internal Energy (kcal.mol-1):	0.889	0.889	40.594	42.371
	Constant Volume Heat Capacity (cal.mol-1.K-1):	2.981	2.981	53.802	59.764
	G (kJ.mol-1 // kcal.mol-1)				-10148.5 // -2425.5

Timing

Factor
Cpu	1254.87
System	396.64
Elapsed	1732.35

Report data

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