/Phosphomolybdates P01Mo00O04-2H

Title:	/Phosphomolybdates P01Mo00O04-2H
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/69155
Program:	ADF 2019
Author:	Buils, Jordi
Formula:	H2O4P
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)

7
/Phosphomolybdates P01Mo00O04-2H
P	-0.436738	0.100264	1.025324
O	0.224996	1.585037	1.364995
O	0.594898	-0.744681	0.305995
O	-1.115925	-0.343313	2.297198
O	-1.663455	0.470007	-0.030110
H	0.916175	1.778228	0.699812
H	-1.302967	0.478428	-0.939729

MOLECULAR INFO

Charge:	-1
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	-37.0262	eV
Kinetic Energy	35.5690	eV
Coulomb (Steric+OrbInt) Energy	6.7147	eV
XC Energy	-48.8822	eV
Solvation	-3.1918	eV
Total Bonding Energy	-46.8165	eV

Fit Test

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


Sum-of-Fragments:	0.00000000004769
Orthogonalized Fragments:	0.00005647688661
SCF:	0.00003551669537

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
1.81458192	3.68804693	9.42519801	6.11239953	-0.67021633	-7.92698146

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy


Zero-point	0.959923	eV

Thermochemistry

Temp		Transl	Rotat	Vibrat	Total
298.15	Entropy (cal.mol-1.K-1):	39.626	25.684	10.065	75.375
	Internal Energy (kcal.mol-1):	0.889	0.889	24.011	25.789
	Constant Volume Heat Capacity (cal.mol-1.K-1):	2.981	2.981	13.738	19.700
	G (kJ.mol-1 // kcal.mol-1)				-4500.8 // -1075.7

Timing

Factor
Cpu	119.14
System	42.39
Elapsed	170.44

Report data

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