/PBE/PMo P00Mo03O10-1H

Title:	/PBE/PMo P00Mo03O10-1H
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/94534
Program:	ADF 2019
Author:	Buils, Jordi
Formula:	HMo3O10
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/PMo P00Mo03O10-1H
Mo	2.673233	2.013874	12.320841
Mo	3.952218	5.166703	11.037658
Mo	4.353097	8.463723	12.771514
O	3.534739	5.600921	9.415392
O	5.585221	4.599648	11.010644
O	4.248175	1.309742	12.343684
O	2.087576	2.074631	13.941536
O	3.827785	6.662053	12.131864
O	3.400252	9.695453	11.954195
O	6.056452	8.761716	12.455140
O	4.063494	8.572046	14.503131
O	2.763049	3.788632	11.638804
O	1.573758	0.902646	11.242369
H	0.639067	0.827906	11.534507

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	-74.0776	eV
Kinetic Energy	107.6368	eV
Coulomb (Steric+OrbInt) Energy	-62.6515	eV
XC Energy	-81.2212	eV
Solvation	-2.9296	eV
Total Bonding Energy	-113.2430	eV

Fit Test

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


Sum-of-Fragments:	0.00000000023145
Orthogonalized Fragments:	0.00007641006205
SCF:	0.00005381201152

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
-26.06194897	-40.19694964	-60.68084933	77.31225917

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
328.60414998	-209.79164586	-360.08555138	76.41695186	-564.97227001	-405.02110184

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy


Zero-point	1.073571	eV

Thermochemistry

Temp		Transl	Rotat	Vibrat	Total
298.15	Entropy (cal.mol-1.K-1):	44.232	34.573	48.237	127.043
	Internal Energy (kcal.mol-1):	0.889	0.889	32.125	33.902
	Constant Volume Heat Capacity (cal.mol-1.K-1):	2.981	2.981	42.084	48.046
	G (kJ.mol-1 // kcal.mol-1)				-10940.4 // -2614.8

Timing

Factor
Cpu	2047.92
System	543.62
Elapsed	2718.27

Report data

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