/PBE/PMo P01Mo03O13-1H

Title:	/PBE/PMo P01Mo03O13-1H
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/94523
Program:	ADF 2019
Author:	Buils, Jordi
Formula:	HMo3O13P
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)

18
/PBE/PMo P01Mo03O13-1H
O	-1.912870	0.176006	-1.395739
O	1.101123	1.543680	-1.490465
Mo	-0.777338	1.715409	-1.087311
Mo	-1.066827	-1.563712	-1.114633
O	0.830819	-1.786287	-1.463022
Mo	1.906638	-0.201195	-1.140706
O	-1.644476	-2.460566	0.242406
O	2.946304	-0.283825	-2.531787
O	2.975290	-0.270315	0.212241
O	-1.295003	2.732058	-2.397441
O	-1.095414	2.645641	0.347742
O	-1.711297	-2.387065	-2.504291
O	0.044571	-0.037102	0.226001
P	-0.072755	-0.031026	1.906234
O	0.804445	-1.120241	2.468937
O	-1.540061	0.058118	2.258565
O	0.672275	1.404549	2.247649
H	0.101110	2.113941	1.870153

MOLECULAR INFO

Charge:	-2
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	-108.6364	eV
Kinetic Energy	131.1721	eV
Coulomb (Steric+OrbInt) Energy	-41.1618	eV
XC Energy	-119.5803	eV
Solvation	-7.2449	eV
Total Bonding Energy	-145.4513	eV

Fit Test

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


Sum-of-Fragments:	0.00000000026900
Orthogonalized Fragments:	0.00017963534833
SCF:	0.00008274058145

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
0.67384557	3.14537208	-5.18233219	6.09950820

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
3.65314160	1.13730445	1.46113984	13.22472264	6.84223940	-16.87786424

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy


Zero-point	1.507757	eV

Thermochemistry

Temp		Transl	Rotat	Vibrat	Total
298.15	Entropy (cal.mol-1.K-1):	44.710	34.376	72.178	151.264
	Internal Energy (kcal.mol-1):	0.889	0.889	45.876	47.654
	Constant Volume Heat Capacity (cal.mol-1.K-1):	2.981	2.981	64.066	70.028
	G (kJ.mol-1 // kcal.mol-1)				-14020.7 // -3351

Timing

Factor
Cpu	1441.90
System	276.27
Elapsed	1794.08

Report data

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