/PBE/AsMo As00Mo02O07-0H

Title:	/PBE/AsMo As00Mo02O07-0H
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/94494
Program:	ADF 2019
Author:	Buils, Jordi
Formula:	Mo2O7
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)

9
/PBE/AsMo As00Mo02O07-0H
Mo	-1.099591	3.062936	-0.569824
O	-2.130410	4.430815	-0.143515
O	-1.763430	2.260561	-1.998619
O	0.701435	3.641178	-0.950616
O	2.339533	5.692900	-2.435687
O	3.405571	4.567464	-0.011654
O	1.239500	6.457987	0.112209
O	-1.077360	1.917551	0.777002
Mo	1.930491	5.123131	-0.812729

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	-46.7897	eV
Kinetic Energy	77.9700	eV
Coulomb (Steric+OrbInt) Energy	-41.5826	eV
XC Energy	-63.2191	eV
Solvation	-7.4998	eV
Total Bonding Energy	-81.1212	eV

Fit Test

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


Sum-of-Fragments:	0.00000000015773
Orthogonalized Fragments:	0.00004923205976
SCF:	0.00003532861462

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
-3.30260956	-40.42938451	5.96635289	41.00048449

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
45.76218035	-39.84090548	4.93177446	-123.39434675	30.39678804	77.63216640

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy


Zero-point	0.551439	eV

Thermochemistry

Temp		Transl	Rotat	Vibrat	Total
298.15	Entropy (cal.mol-1.K-1):	43.069	31.472	25.173	99.714
	Internal Energy (kcal.mol-1):	0.889	0.889	16.783	18.560
	Constant Volume Heat Capacity (cal.mol-1.K-1):	2.981	2.981	25.019	30.981
	G (kJ.mol-1 // kcal.mol-1)				-7871.3 // -1881.3

Timing

Factor
Cpu	207.47
System	80.42
Elapsed	302.58

Report data

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