/PBE/PMo P00Mo03O11-2H

Title:	/PBE/PMo P00Mo03O11-2H
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/94531
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/PMo P00Mo03O11-2H
Mo	3.722748	3.580681	7.229348
Mo	7.086442	3.887961	9.615266
Mo	4.808292	1.606841	9.632505
O	2.918959	3.028933	5.777084
O	8.766715	3.509509	9.319276
O	6.532310	2.187877	10.394949
O	3.813069	1.558267	11.069762
O	6.996973	4.973062	10.977281
O	2.689453	4.791844	7.944157
O	5.295587	3.404164	8.726121
O	6.987559	5.215759	8.079118
O	3.456839	1.925476	8.247173
O	5.151224	4.505378	6.320086
O	5.267051	-0.022579	9.181437
H	5.886336	4.779753	6.964864
H	7.884773	5.359536	7.718096

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	-81.9942	eV
Kinetic Energy	120.6069	eV
Coulomb (Steric+OrbInt) Energy	-60.6132	eV
XC Energy	-99.7223	eV
Solvation	-7.0018	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:	0.00012914697647
SCF:	0.00006003170118

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
-46.17257646	-28.38229291	-85.65231030	101.35965483

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
148.59208910	-152.25388588	-484.67769086	308.46222984	-275.90074693	-457.05431893

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy


Zero-point	1.484996	eV

Thermochemistry

Temp		Transl	Rotat	Vibrat	Total
298.15	Entropy (cal.mol-1.K-1):	44.342	33.882	63.861	142.085
	Internal Energy (kcal.mol-1):	0.889	0.889	43.714	45.491
	Constant Volume Heat Capacity (cal.mol-1.K-1):	2.981	2.981	54.786	60.747
	G (kJ.mol-1 // kcal.mol-1)				-12404.5 // -2964.7

Timing

Factor
Cpu	1432.95
System	310.28
Elapsed	1819.53

Report data

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