/PBE/Mo Mo04O13-0H

Title:	/PBE/Mo Mo04O13-0H
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/94796
Program:	ADF 2019
Author:	Buils, Jordi
Formula:	Mo4O13
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)

17
/PBE/Mo Mo04O13-0H
Mo	0.916413	4.997504	3.172600
Mo	-0.723215	2.466991	7.397777
Mo	-1.191177	2.612867	3.943554
Mo	0.877482	5.396129	6.420999
O	-0.658035	0.980148	3.625142
O	0.289292	6.928955	7.020803
O	-0.239626	3.541178	2.533163
O	-0.324905	4.285451	7.620669
O	0.036738	4.101885	4.911839
O	2.431568	4.522768	2.427401
O	-1.596838	1.874296	8.797458
O	0.234824	6.323403	2.247443
O	0.760242	1.547696	7.216679
O	-1.781083	2.286771	5.861783
O	1.593600	5.996889	4.719217
O	-2.819777	2.765095	3.327055
O	2.373197	5.044078	7.251036

MOLECULAR INFO

Charge:

-2

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	-96.4930	eV
Kinetic Energy	-50.1312	eV
Coulomb (Steric+OrbInt) Energy	109.4696	eV
XC Energy	-99.5600	eV
Solvation	-6.3544	eV
Total Bonding Energy	-143.0691	eV

Fit Test

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


Sum-of-Fragments:	0.00000000014131
Orthogonalized Fragments:	0.00011872333012
SCF:	0.00004491912179

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
-2.04920489	-37.01398758	-48.42295829	60.98374707

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
161.44898396	-28.40803369	-9.92830405	-14.96259881	-198.87256205	-146.48638515

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy


Zero-point	1.065978	eV

Thermochemistry

Temp		Transl	Rotat	Vibrat	Total
298.15	Entropy (cal.mol-1.K-1):	45.057	35.232	79.409	159.698
	Internal Energy (kcal.mol-1):	0.889	0.889	36.922	38.700
	Constant Volume Heat Capacity (cal.mol-1.K-1):	2.981	2.981	65.020	70.982
	G (kJ.mol-1 // kcal.mol-1)				-13838.9 // -3307.6

Report data

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