/Phosphomolybdates P00Mo03O11-1H

Title:	/Phosphomolybdates P00Mo03O11-1H
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/69138
Program:	ADF 2019
Author:	Buils, Jordi
Formula:	HMo3O11
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)

15
/Phosphomolybdates P00Mo03O11-1H
Mo	3.897369	3.512144	7.165235
Mo	7.223192	3.960824	9.485853
Mo	4.775410	1.695333	9.749623
O	3.591484	2.812853	5.581540
O	8.575960	3.140659	8.701402
O	6.318248	2.430156	10.587924
O	3.598046	1.802129	11.060351
O	7.828393	4.653659	11.001767
O	2.526697	4.514281	7.618030
O	5.422831	3.254436	8.561085
O	6.884965	5.442602	8.507959
O	3.518025	1.904689	8.225253
O	5.180901	4.852702	6.572578
O	5.247733	0.015304	9.499003
H	5.851115	5.092995	7.298288

MOLECULAR INFO

Charge:	-3
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	-78.1320	eV
Kinetic Energy	120.1451	eV
Coulomb (Steric+OrbInt) Energy	-52.3581	eV
XC Energy	-103.2566	eV
Solvation	-15.1368	eV
Total Bonding Energy	-128.7384	eV

Fit Test

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


Sum-of-Fragments:	0.00000000024332
Orthogonalized Fragments:	0.00011320768113
SCF:	0.00005493931958

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
139.48744930	-293.50929587	-796.51647739	478.52239876	-436.95876029	-618.00984807

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy


Zero-point	1.192605	eV

Thermochemistry

Temp		Transl	Rotat	Vibrat	Total
298.15	Entropy (cal.mol-1.K-1):	44.335	33.880	56.071	134.286
	Internal Energy (kcal.mol-1):	0.889	0.889	35.970	37.747
	Constant Volume Heat Capacity (cal.mol-1.K-1):	2.981	2.981	50.116	56.078
	G (kJ.mol-1 // kcal.mol-1)				-12428.5 // -2970.5

Timing

Factor
Cpu	1280.61
System	291.31
Elapsed	1645.06

Report data

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