/PBE/PMo P00Mo02O08-1H

Title:	/PBE/PMo P00Mo02O08-1H
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/94540
Program:	ADF 2019
Author:	Buils, Jordi
Formula:	HMo2O8
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)

11
/PBE/PMo P00Mo02O08-1H
O	-0.092702	1.138274	-0.613882
O	-2.386313	-0.467290	1.566528
O	-2.672947	1.312368	-0.543610
Mo	1.512954	0.200488	-0.129032
O	2.196214	-0.179309	-1.723044
Mo	-1.676852	-0.097713	-0.035002
O	2.622906	-1.177108	0.968365
O	-2.121816	-1.380895	-1.189233
O	0.133370	-0.950441	0.603969
O	2.392362	1.550729	0.629876
H	3.513481	-0.780018	1.048952

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	-51.8506	eV
Kinetic Energy	86.4229	eV
Coulomb (Steric+OrbInt) Energy	-31.9920	eV
XC Energy	-79.7464	eV
Solvation	-17.3500	eV
Total Bonding Energy	-94.5160	eV

Fit Test

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


Sum-of-Fragments:	0.00000000016922
Orthogonalized Fragments:	0.00008316196724
SCF:	0.00004170390759

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
4.85841133	0.66889810	0.96921765	4.99909674

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-31.27183474	-0.71516331	1.59692907	13.61649798	3.47679306	17.65533677

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy


Zero-point	0.885266	eV

Thermochemistry

Temp		Transl	Rotat	Vibrat	Total
298.15	Entropy (cal.mol-1.K-1):	43.229	31.425	31.460	106.115
	Internal Energy (kcal.mol-1):	0.889	0.889	25.563	27.340
	Constant Volume Heat Capacity (cal.mol-1.K-1):	2.981	2.981	32.601	38.563
	G (kJ.mol-1 // kcal.mol-1)				-9134.9 // -2183.3

Timing

Factor
Cpu	472.68
System	149.09
Elapsed	662.46

Report data

Creative Commons License

This HTML file

Creative Commons License