V04O12_1H

Title:	V04O12_1H
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/30255
Program:	ADF 2019
Author:	Petrus, Enric
Formula:	HO12V4
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)

17
V04O12_1H
V	-1.695088	0.018605	0.672355
V	0.349663	2.517748	-0.158590
V	0.332936	-2.509922	-0.110264
V	2.307414	-0.006031	-1.000936
O	-1.181445	1.438658	-0.239851
O	-1.190507	-1.422294	-0.211149
O	1.829020	1.476096	-0.030204
O	1.821824	-1.477515	-0.019285
O	-1.025742	0.031042	2.147956
O	0.383837	3.447717	-1.524844
O	0.353375	-3.476450	-1.450989
O	1.531275	-0.010325	-2.460091
O	-3.504524	0.026283	0.812104
O	0.277129	3.493198	1.174586
O	0.261888	-3.449382	1.248507
O	3.951304	-0.010059	-1.227091
H	-3.844699	0.038782	1.730086

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	-88.2097	eV
Kinetic Energy	133.2696	eV
Coulomb (Steric+OrbInt) Energy	-49.4516	eV
XC Energy	-125.1171	eV
Solvation	-15.3092	eV
Dispersion Energy	-0.3483	eV
Total Bonding Energy	-145.1662	eV

Fit Test

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


Sum-of-Fragments:	0.00000000025426
Orthogonalized Fragments:	0.00011628764333
SCF:	0.00006302324302

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Multipole Derived Atomic Charges

Multipole Derived Atomic Charges (a.u.)

Multipole molecular moments

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
17.62788997	-0.28914215	14.14481171	-46.57306137	0.85809814	28.94517140

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy


Zero-point	1.362756	eV

Thermochemistry

Temp		Transl	Rotat	Vibrat	Total
298.15	Entropy (cal.mol-1.K-1):	43.826	34.152	69.138	147.116
	Internal Energy (kcal.mol-1):	0.889	0.889	41.816	43.593
	Constant Volume Heat Capacity (cal.mol-1.K-1):	2.981	2.981	59.607	65.569
	G (kJ.mol-1 // kcal.mol-1)				-14005.1 // -3347.3

Timing

Factor
Cpu	1937.49
System	430.46
Elapsed	2484.68

Report data

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