/PBE/Mo Mo01O06-7H

Title:	/PBE/Mo Mo01O06-7H
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/94810
Program:	ADF 2019
Author:	Buils, Jordi
Formula:	H7MoO6
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 Mo01O06-7H
Mo	-0.877562	-0.089744	-0.623487
O	-2.199987	-1.086498	-0.137609
O	-1.130175	1.053595	1.312873
O	-0.893478	-0.252136	-2.525145
O	0.573316	1.742258	-0.855997
O	0.545755	-0.921285	-0.106985
O	-2.293237	1.710835	-1.082430
H	-2.415795	2.395452	-0.393086
H	-2.157512	2.197093	-1.921522
H	-0.023041	-0.100976	-2.956290
H	1.463354	1.674209	-0.454149
H	0.315851	2.682933	-0.776372
H	-1.544199	0.507754	2.016026
H	-0.289646	1.376863	1.701947

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	-48.4966	eV
Kinetic Energy	15.7567	eV
Coulomb (Steric+OrbInt) Energy	15.9116	eV
XC Energy	-53.4051	eV
Solvation	-3.5271	eV
Total Bonding Energy	-73.7606	eV

Fit Test

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


Sum-of-Fragments:	0.00000000006660
Orthogonalized Fragments:	0.00004176605435
SCF:	0.00004507350324

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
-0.97944390	12.65335531	0.25311458	12.69372986

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-11.12323442	-9.72693884	-4.47865150	8.42727760	-4.90103596	2.69595683

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy


Zero-point	2.424950	eV

Thermochemistry

Temp		Transl	Rotat	Vibrat	Total
298.15	Entropy (cal.mol-1.K-1):	41.798	28.613	40.673	111.083
	Internal Energy (kcal.mol-1):	0.889	0.889	63.353	65.130
	Constant Volume Heat Capacity (cal.mol-1.K-1):	2.981	2.981	39.425	45.387
	G (kJ.mol-1 // kcal.mol-1)				-6980.4 // -1668.4

Report data

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