/PBE/Mo Mo02O10-6H

Title:	/PBE/Mo Mo02O10-6H
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/94805
Program:	ADF 2019
Author:	Buils, Jordi
Formula:	H6Mo2O10
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)

18
/PBE/Mo Mo02O10-6H
O	0.585276	-5.664765	-2.718381
O	5.189851	-4.315724	-2.024555
H	4.028065	-2.253125	-4.646316
Mo	1.671581	-7.057416	-3.682079
O	1.828896	-6.607080	-5.389649
O	2.894114	-8.639046	-4.158812
H	1.167870	-4.967489	-2.325495
O	-0.161391	-7.759657	-4.110678
O	1.593503	-8.282050	-2.049874
O	3.152560	-5.946769	-3.055057
O	3.556040	-4.279330	-5.017614
O	2.385494	-3.540647	-1.961353
Mo	3.735953	-4.069391	-2.991052
H	2.008386	-9.138253	-2.275299
O	4.300657	-2.287841	-3.707234
H	3.052315	-5.109171	-5.202069
H	3.158897	-8.508499	-5.091728
H	-0.531024	-8.093459	-3.267455

MOLECULAR INFO

Charge:

-2

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	-70.5201	eV
Kinetic Energy	-1.4513	eV
Coulomb (Steric+OrbInt) Energy	55.3002	eV
XC Energy	-96.7948	eV
Solvation	-7.6159	eV
Total Bonding Energy	-121.0818	eV

Fit Test

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


Sum-of-Fragments:	0.00000000011034
Orthogonalized Fragments:	0.00007263990076
SCF:	0.00005691943677

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
-24.93851504	51.96736212	30.59021397	65.25563155

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
87.61118101	129.00105745	78.97558951	-156.14214619	-192.85168659	68.53096519

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy


Zero-point	2.454465	eV

Thermochemistry

Temp		Transl	Rotat	Vibrat	Total
298.15	Entropy (cal.mol-1.K-1):	43.551	32.529	59.934	136.015
	Internal Energy (kcal.mol-1):	0.889	0.889	66.099	67.876
	Constant Volume Heat Capacity (cal.mol-1.K-1):	2.981	2.981	57.451	63.412
	G (kJ.mol-1 // kcal.mol-1)				-11565.8 // -2764.3

Report data

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