/PBE/Mo Mo04O13-1H

Title:	/PBE/Mo Mo04O13-1H
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/94795
Program:	ADF 2019
Author:	Buils, Jordi
Formula:	HMo4O13
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 Mo04O13-1H
Mo	0.791510	5.217942	3.026049
Mo	-0.813364	2.324738	7.557830
Mo	-0.986915	2.637997	3.834510
Mo	1.043343	5.296083	6.243927
O	-0.462994	1.036975	3.390371
O	0.309325	6.635851	7.080794
O	-0.275540	3.678037	2.384346
O	0.107038	3.878290	7.529474
O	0.101654	4.134823	4.797098
O	2.242433	4.971528	2.088967
O	-2.221177	2.507328	8.551186
O	-0.086124	6.538724	2.300159
O	0.197112	0.888508	8.308416
O	-1.313230	2.028258	5.847345
O	1.573484	6.131770	4.597885
O	-2.695811	2.734316	3.514262
O	2.592623	5.005975	6.986799
H	1.027633	0.673017	7.828854

MOLECULAR INFO

Charge:

-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	-99.7449	eV
Kinetic Energy	-51.3733	eV
Coulomb (Steric+OrbInt) Energy	107.1419	eV
XC Energy	-95.5429	eV
Solvation	-2.4501	eV
Total Bonding Energy	-141.9693	eV

Fit Test

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


Sum-of-Fragments:	0.00000000014151
Orthogonalized Fragments:	0.00012145207805
SCF:	0.00004749529633

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
0.88244012	-25.11245037	-18.57226006	31.24648313

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
76.73061829	-18.30193030	11.18523239	-60.32531370	-122.09906907	-16.40530459

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy


Zero-point	1.316529	eV

Thermochemistry

Temp		Transl	Rotat	Vibrat	Total
298.15	Entropy (cal.mol-1.K-1):	45.062	35.387	80.779	161.228
	Internal Energy (kcal.mol-1):	0.889	0.889	43.741	45.519
	Constant Volume Heat Capacity (cal.mol-1.K-1):	2.981	2.981	68.128	74.090
	G (kJ.mol-1 // kcal.mol-1)				-13706.1 // -3275.8

Report data

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