/PBE/PMo P01Mo03O13-0H

Title:	/PBE/PMo P01Mo03O13-0H
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/94524
Program:	ADF 2019
Author:	Buils, Jordi
Formula:	Mo3O13P
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)

17
/PBE/PMo P01Mo03O13-0H
O	-2.008965	0.156265	-1.306096
O	1.137821	1.654183	-1.311910
Mo	-0.805485	1.681553	-1.044901
Mo	-1.060797	-1.539815	-1.049680
O	0.863920	-1.809618	-1.322137
Mo	1.865392	-0.146176	-1.049952
O	-1.736905	-2.534175	0.195416
O	2.758817	-0.212713	-2.554921
O	3.057425	-0.241348	0.201429
O	-1.186927	2.483168	-2.554976
O	-1.320265	2.767768	0.200429
O	-1.565560	-2.268345	-2.560259
O	-0.000335	-0.003561	0.123211
P	-0.000064	0.002259	2.012459
O	0.648746	-1.350222	2.296276
O	-1.495881	0.119882	2.294996
O	0.849065	1.240895	2.287326

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	-103.7177	eV
Kinetic Energy	129.6590	eV
Coulomb (Steric+OrbInt) Energy	-33.0879	eV
XC Energy	-122.2301	eV
Solvation	-15.5270	eV
Total Bonding Energy	-144.9038	eV

Fit Test

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


Sum-of-Fragments:	0.00000000026865
Orthogonalized Fragments:	0.00017519812482
SCF:	0.00007853424638

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
-0.01608524	-0.02885991	-6.20041880	6.20050683

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
10.85728344	-0.03741765	0.03366936	11.00501311	-0.02262141	-21.86229655

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy


Zero-point	1.179704	eV

Thermochemistry

Temp		Transl	Rotat	Vibrat	Total
298.15	Entropy (cal.mol-1.K-1):	44.704	34.314	74.657	153.675
	Internal Energy (kcal.mol-1):	0.889	0.889	38.321	40.099
	Constant Volume Heat Capacity (cal.mol-1.K-1):	2.981	2.981	62.843	68.804
	G (kJ.mol-1 // kcal.mol-1)				-14002.5 // -3346.7

Timing

Factor
Cpu	1317.42
System	266.26
Elapsed	1655.40

Report data

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