/PBE/AsMo As00Mo03O10-0H

Title:	/PBE/AsMo As00Mo03O10-0H
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/94486
Program:	ADF 2019
Author:	Buils, Jordi
Formula:	Mo3O10
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)

13
/PBE/AsMo As00Mo03O10-0H
Mo	2.692037	2.090322	12.317709
Mo	3.935201	5.194921	10.859438
Mo	4.326572	8.323300	12.832162
O	3.531394	5.737276	9.258376
O	5.583869	4.655039	10.830998
O	4.285189	1.359429	12.465337
O	2.049178	2.389050	13.929504
O	3.742571	6.601854	12.078033
O	3.540847	9.640088	11.966630
O	6.070274	8.508183	12.684991
O	3.873246	8.400620	14.531621
O	2.783060	3.790019	11.322389
O	1.623092	0.977273	11.469034

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	-70.5174	eV
Kinetic Energy	109.9032	eV
Coulomb (Steric+OrbInt) Energy	-61.6939	eV
XC Energy	-85.1136	eV
Solvation	-6.6147	eV
Total Bonding Energy	-114.0364	eV

Fit Test

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


Sum-of-Fragments:	0.00000000023128
Orthogonalized Fragments:	0.00013357349141
SCF:	0.00005692332965

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
-36.25374081	-50.14148466	-119.22111629	134.32117025

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
582.23890829	-240.67040927	-499.55642225	334.51328063	-700.91635556	-916.75218892

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy


Zero-point	0.807450	eV

Thermochemistry

Temp		Transl	Rotat	Vibrat	Total
298.15	Entropy (cal.mol-1.K-1):	44.226	34.555	43.332	122.113
	Internal Energy (kcal.mol-1):	0.889	0.889	25.320	27.097
	Constant Volume Heat Capacity (cal.mol-1.K-1):	2.981	2.981	39.093	45.055
	G (kJ.mol-1 // kcal.mol-1)				-11039.3 // -2638.5

Timing

Factor
Cpu	456.14
System	159.76
Elapsed	641.27

Report data

Creative Commons License

This HTML file

Creative Commons License