/PBE/PMo P00Mo02O07-1H

Title:	/PBE/PMo P00Mo02O07-1H
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/94542
Program:	ADF 2019
Author:	Buils, Jordi
Formula:	HMo2O7
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)

10
/PBE/PMo P00Mo02O07-1H
Mo	-1.128589	3.061331	-0.565479
O	-2.210333	4.389419	-0.166164
O	-1.725366	2.247479	-2.006894
O	0.698416	3.733453	-0.897363
O	2.290276	5.676570	-2.411363
O	3.566032	4.558230	-0.026008
O	1.252464	6.469836	0.078114
O	-1.102291	1.919227	0.773752
Mo	1.922138	5.141153	-0.803989
H	3.641563	4.696744	0.942581

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	-50.3276	eV
Kinetic Energy	76.5060	eV
Coulomb (Steric+OrbInt) Energy	-44.5261	eV
XC Energy	-59.4858	eV
Solvation	-2.6839	eV
Total Bonding Energy	-80.5174	eV

Fit Test

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


Sum-of-Fragments:	0.00000000015796
Orthogonalized Fragments:	0.00005050832406
SCF:	0.00003832368882

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
6.98635241	-17.12998376	5.56628192	19.31913451

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
23.99995231	19.36956433	8.05819970	-50.75499850	27.50328465	26.75504618

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy


Zero-point	0.817726	eV

Thermochemistry

Temp		Transl	Rotat	Vibrat	Total
298.15	Entropy (cal.mol-1.K-1):	43.079	31.543	30.541	105.162
	Internal Energy (kcal.mol-1):	0.889	0.889	23.613	25.390
	Constant Volume Heat Capacity (cal.mol-1.K-1):	2.981	2.981	28.020	33.981
	G (kJ.mol-1 // kcal.mol-1)				-7791.2 // -1862.1

Timing

Factor
Cpu	306.09
System	110.57
Elapsed	437.23

Report data

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