/Molybdenum/Mo4O13_0H Mo4O13_0H

Title:	/Molybdenum/Mo4O13_0H Mo4O13_0H
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/28769
Program:	ADF 2019
Author:	Petrus, Enric
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
/Molybdenum/Mo4O13_0H Mo4O13_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

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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