/Molybdenum/Mo3O10_1H Mo3O10_1H

Title:	/Molybdenum/Mo3O10_1H Mo3O10_1H
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/28774
Program:	ADF 2019
Author:	Petrus, Enric
Formula:	HMo3O10
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)

14
/Molybdenum/Mo3O10_1H Mo3O10_1H
Mo	3.184518	1.955945	11.848218
Mo	4.480125	5.282035	11.351146
Mo	3.366690	8.435346	12.771544
O	4.490851	5.029480	9.630401
O	6.107511	5.667116	11.828003
O	1.733925	1.750090	12.775085
O	2.761178	1.871501	10.168014
O	3.342607	6.721265	11.731923
O	4.277518	8.251281	14.275659
O	1.709304	8.913084	13.163436
O	4.119249	9.718078	11.814325
O	3.931282	3.672651	12.263446
O	4.407808	0.528137	12.192223
H	4.308496	0.122510	13.081827

MOLECULAR INFO

Charge:

-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	-72.3677	eV
Kinetic Energy	-25.0551	eV
Coulomb (Steric+OrbInt) Energy	64.8207	eV
XC Energy	-74.6122	eV
Solvation	-2.8475	eV
Total Bonding Energy	-110.0617	eV

Fit Test

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


Sum-of-Fragments:	0.00000000010833
Orthogonalized Fragments:	0.00006359346353
SCF:	0.00002924252355

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
338.47978651	-169.49612150	-217.97144323	26.26840231	-585.48859435	-364.74818882

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy


Zero-point	1.052299	eV

Thermochemistry

Temp		Transl	Rotat	Vibrat	Total
298.15	Entropy (cal.mol-1.K-1):	44.232	34.497	68.312	147.041
	Internal Energy (kcal.mol-1):	0.889	0.889	34.182	35.960
	Constant Volume Heat Capacity (cal.mol-1.K-1):	2.981	2.981	50.384	56.346
	G (kJ.mol-1 // kcal.mol-1)				-10649.8 // -2545.4

Report data

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