/PBE/AsMo As01Mo03O13-1H

Title:	/PBE/AsMo As01Mo03O13-1H
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/94474
Program:	ADF 2019
Author:	Buils, Jordi
Formula:	HAsMo3O13
Calculation type:	Geometry optimization (Solvation)
Method(s):	DFT ( PBEc PBEx )
	PW92 == Not Default ==
Core Treatment :	Frozen Orbital(s)
Symmetry :	NOSYM
Temperature	298.150000 K
Pressure	1.000000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

18
/PBE/AsMo As01Mo03O13-1H
O	-1.910156	0.178200	-1.455134
O	1.109632	1.547194	-1.526041
Mo	-0.769821	1.709894	-1.118532
Mo	-1.063674	-1.563210	-1.158616
O	0.831973	-1.796129	-1.520402
Mo	1.901979	-0.208394	-1.177653
O	-1.628760	-2.442593	0.216743
O	2.950889	-0.283012	-2.563047
O	2.957202	-0.291173	0.185719
O	-1.287234	2.749833	-2.411033
O	-1.091887	2.608733	0.337473
O	-1.720462	-2.397152	-2.537203
O	0.041509	-0.049058	0.153713
As	-0.089643	-0.054368	2.009602
O	0.911367	-1.226536	2.627495
O	-1.707746	0.029614	2.394558
O	0.703462	1.543686	2.335570
H	0.127905	2.192541	1.861320

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

Bonding Energy (Summary)

Type	Value	Units
Electrostatic Energy	-102.4248	eV
Kinetic Energy	138.0853	eV
Coulomb (Steric+OrbInt) Energy	-54.4705	eV
XC Energy	-115.3581	eV
Solvation	-7.0599	eV
Total Bonding Energy	-141.2279	eV

Fit Test

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


Sum-of-Fragments:	0.00000000027363
Orthogonalized Fragments:	0.00013615307626
SCF:	0.00006568802082

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Multipole Derived Atomic Charges

Multipole Derived Atomic Charges (a.u.)

Multipole molecular moments

Dipole moment

X	Y	Z	Total
0.65488270	2.98374741	-5.03129689	5.88604862

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
3.78476368	1.26808202	1.54948934	13.84997475	6.44543011	-17.63473842

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy


Zero-point	1.412936	eV

Thermochemistry

Temp		Transl	Rotat	Vibrat	Total
298.15	Entropy (cal.mol-1.K-1):	44.945	34.707	76.119	155.771
	Internal Energy (kcal.mol-1):	0.889	0.889	44.282	46.059
	Constant Volume Heat Capacity (cal.mol-1.K-1):	2.981	2.981	66.555	72.517
	G (kJ.mol-1 // kcal.mol-1)				-13625.5 // -3256.6

Timing

Factor
Cpu	1281.13
System	250.33
Elapsed	1599.56

Report data

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