/POMs Mo3O8

Title:	/POMs Mo3O8
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/195325
Program:	ADF 2019
Author:	Sanchez-Gonzalez, Angel
Formula:	Mo3O8
Calculation type:	Geometry optimization (Solvation)
Method(s):	DFT ( Becke88 Perdew86 )
	VWN
Core Treatment :	Frozen Orbital(s)
Symmetry :	NOSYM
Temperature	298.150000 K
Pressure	1.000000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

11
/POMs Mo3O8
Mo	0.136472	-0.144850	-0.101046
O	-0.421786	-1.338154	1.466294
O	1.342124	0.495607	1.144979
O	0.883613	-0.425322	-1.597141
O	-1.151753	1.172051	-0.149445
Mo	-1.955036	1.961936	1.516416
O	-3.637553	1.701323	1.568557
O	-1.746413	3.652649	1.549629
Mo	0.304864	-0.229337	2.755243
O	-1.004758	1.034810	3.032847
O	0.730157	-1.084011	4.156489

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	-68.8053	eV
Kinetic Energy	-68.2280	eV
Coulomb (Steric+OrbInt) Energy	109.6032	eV
XC Energy	-34.4102	eV
Solvation	-11.3984	eV
Dispersion Energy	-0.4290	eV
Total Bonding Energy	-73.6678	eV

Fit Test

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


Sum-of-Fragments:	0.00000000007606
Orthogonalized Fragments:	0.00026685976816
SCF:	0.00015901817109

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
-9.54700452	-6.51193334	1.64403224	-10.27587319	7.57623035	19.82287771

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy


Zero-point	0.655634	eV

Thermochemistry

Temp		Transl	Rotat	Vibrat	Total
298.15	Entropy (cal.mol-1.K-1):	44.008	32.845	42.588	119.441
	Internal Energy (kcal.mol-1):	0.889	0.889	22.092	23.869
	Constant Volume Heat Capacity (cal.mol-1.K-1):	2.981	2.981	36.250	42.211
	G (kJ.mol-1 // kcal.mol-1)				-7154.5 // -1710

Timing

Factor
Cpu	1254.16
System	28.89
Elapsed	1298.86

Report data

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