/PBE/AsMo As00Mo03O11-2H

Title:	/PBE/AsMo As00Mo03O11-2H
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/94482
Program:	ADF 2019
Author:	Buils, Jordi
Formula:	H2Mo3O11
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)

16
/PBE/AsMo As00Mo03O11-2H
Mo	3.721748	3.580049	7.229013
Mo	7.086790	3.887727	9.615260
Mo	4.808342	1.606921	9.632530
O	2.916536	3.027216	5.777928
O	8.767235	3.508621	9.321003
O	6.532042	2.187937	10.395107
O	3.813076	1.558252	11.069791
O	6.996764	4.972514	10.977468
O	2.688528	4.790987	7.944313
O	5.295776	3.404572	8.725409
O	6.992105	5.216557	8.080039
O	3.456868	1.925242	8.247501
O	5.147797	4.505370	6.317076
O	5.266913	-0.022591	9.181512
H	5.883492	4.781332	6.960443
H	7.890319	5.361755	7.722129

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	-81.9677	eV
Kinetic Energy	120.5303	eV
Coulomb (Steric+OrbInt) Energy	-60.5877	eV
XC Energy	-99.6990	eV
Solvation	-7.0006	eV
Total Bonding Energy	-128.7247	eV

Fit Test

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


Sum-of-Fragments:	0.00000000024348
Orthogonalized Fragments:	0.00012910822388
SCF:	0.00006001607350

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
-46.18486721	-28.37726666	-85.66901074	101.37795926

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
148.56376162	-152.28578273	-484.89969334	308.65623108	-275.92020178	-457.21999270

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy


Zero-point	1.484657	eV

Thermochemistry

Temp		Transl	Rotat	Vibrat	Total
298.15	Entropy (cal.mol-1.K-1):	44.342	33.883	63.831	142.056
	Internal Energy (kcal.mol-1):	0.889	0.889	43.710	45.488
	Constant Volume Heat Capacity (cal.mol-1.K-1):	2.981	2.981	54.805	60.767
	G (kJ.mol-1 // kcal.mol-1)				-12404.5 // -2964.7

Timing

Factor
Cpu	668.97
System	177.34
Elapsed	881.50

Report data

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