/PBE/PMo P00Mo03O09-0H

Title:	/PBE/PMo P00Mo03O09-0H
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/94538
Program:	ADF 2019
Author:	Buils, Jordi
Formula:	Mo3O9
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)

12
/PBE/PMo P00Mo03O09-0H
O	-2.535832	-0.690295	-1.022616
O	-0.906707	1.823272	-0.248576
Mo	-2.677754	1.137512	-0.476424
Mo	-1.029420	-1.823968	-1.345698
O	0.548032	-0.786144	-1.037634
Mo	0.815286	1.029380	-0.497774
O	-1.064570	-3.188572	-0.301712
O	1.720346	1.888337	-1.680063
O	1.725120	1.093762	0.959400
O	-3.541436	2.063443	-1.638660
O	-3.550979	1.258682	0.998860
O	-1.054023	-2.431315	-2.953331

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	-71.5079	eV
Kinetic Energy	92.8951	eV
Coulomb (Steric+OrbInt) Energy	-52.6516	eV
XC Energy	-65.1209	eV
Solvation	-1.1235	eV
Total Bonding Energy	-97.5089	eV

Fit Test

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


Sum-of-Fragments:	0.00000000022051
Orthogonalized Fragments:	0.00011464030511
SCF:	0.00004881997983

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
-0.04251268	-0.01516146	-0.08140079	0.09307678

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-1.54636585	0.09947255	0.16501211	-1.39589392	-1.26519377	2.94225978

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy


Zero-point	0.765026	eV

Thermochemistry

Temp		Transl	Rotat	Vibrat	Total
298.15	Entropy (cal.mol-1.K-1):	44.119	33.516	45.522	123.157
	Internal Energy (kcal.mol-1):	0.889	0.889	24.921	26.699
	Constant Volume Heat Capacity (cal.mol-1.K-1):	2.981	2.981	40.164	46.126
	G (kJ.mol-1 // kcal.mol-1)				-9447.6 // -2258

Timing

Factor
Cpu	531.06
System	156.78
Elapsed	718.57

Report data

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