Mo4O13_1H_BP

Title:	Mo4O13_1H_BP
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/26269
Program:	ADF 2019
Author:	Petrus, Enric
Formula:	HMo4O13
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)

18
Mo4O13_1H_BP
Mo	0.791279	5.218750	3.024817
Mo	-0.810967	2.322870	7.557851
Mo	-0.987199	2.637948	3.835825
Mo	1.042692	5.294435	6.244218
O	-0.464867	1.037105	3.384567
O	0.306216	6.636232	7.078008
O	-0.276030	3.679161	2.384635
O	0.109063	3.877506	7.527673
O	0.102343	4.136481	4.794163
O	2.242526	4.972764	2.085661
O	-2.221284	2.506875	8.548361
O	-0.087718	6.541435	2.301002
O	0.192898	0.885707	8.312861
O	-1.307914	2.026480	5.845385
O	1.574668	6.129842	4.597354
O	-2.697176	2.738611	3.516481
O	2.593885	5.008415	6.987489
H	1.028585	0.669543	7.841920

MOLECULAR INFO

Charge:	-1
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	-99.6588	eV
Kinetic Energy	-45.9156	eV
Coulomb (Steric+OrbInt) Energy	101.6509	eV
XC Energy	-94.8633	eV
Solvation	-2.4707	eV
Total Bonding Energy	-141.2575	eV

Fit Test

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


Sum-of-Fragments:	0.00000000014197
Orthogonalized Fragments:	0.00012297002800
SCF:	0.00004753905128

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
76.32033102	-18.39732304	11.23226226	-61.69761335	-122.26964479	-14.62271767

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy


Zero-point	1.318342	eV

Thermochemistry

Temp		Transl	Rotat	Vibrat	Total
298.15	Entropy (cal.mol-1.K-1):	45.062	35.388	79.532	159.981
	Internal Energy (kcal.mol-1):	0.889	0.889	43.754	45.531
	Constant Volume Heat Capacity (cal.mol-1.K-1):	2.981	2.981	68.051	74.013
	G (kJ.mol-1 // kcal.mol-1)				-13635.9 // -3259

Timing

Factor
Cpu	2001.59
System	190.46
Elapsed	2279.94

Report data

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