/PBE/Mo Mo02O07-2H

Title:	/PBE/Mo Mo02O07-2H
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/94806
Program:	ADF 2019
Author:	Buils, Jordi
Formula:	H2Mo2O7
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)

11
/PBE/Mo Mo02O07-2H
Mo	-0.588245	5.793312	2.407468
Mo	-1.055627	3.020687	4.765700
O	0.322210	2.383314	5.924302
O	-1.666245	5.120168	1.231627
O	-0.631298	4.738462	4.013933
O	-0.976678	7.637915	2.717253
O	-2.494075	3.165584	5.724402
O	1.013848	5.725235	1.744438
O	-1.373860	1.886594	3.495891
H	0.982970	1.803648	5.483961
H	-1.912455	7.882115	2.543092

MOLECULAR INFO

Charge:

0

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	-52.7811	eV
Kinetic Energy	-15.3040	eV
Coulomb (Steric+OrbInt) Energy	42.6117	eV
XC Energy	-51.0724	eV
Solvation	-0.9904	eV
Total Bonding Energy	-77.5362	eV

Fit Test

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


Sum-of-Fragments:	0.00000000007603
Orthogonalized Fragments:	0.00006570398378
SCF:	0.00002788270374

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
1.01776477	1.58524539	1.55509003	2.44277570

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-9.63921754	-16.09113405	12.48479749	17.57851478	11.16831839	-7.93929724

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy


Zero-point	1.064663	eV

Thermochemistry

Temp		Transl	Rotat	Vibrat	Total
298.15	Entropy (cal.mol-1.K-1):	43.089	31.565	42.608	117.261
	Internal Energy (kcal.mol-1):	0.889	0.889	30.812	32.589
	Constant Volume Heat Capacity (cal.mol-1.K-1):	2.981	2.981	33.303	39.265
	G (kJ.mol-1 // kcal.mol-1)				-7488.6 // -1789.8

Report data

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