/PBE/Mo Mo03O10-1H

Title:	/PBE/Mo Mo03O10-1H
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/94801
Program:	ADF 2019
Author:	Buils, Jordi
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
/PBE/Mo Mo03O10-1H
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

Dipole moment

X	Y	Z	Total
-16.67330551	-41.43157074	-57.55364317	72.84913186

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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