V03O09_1H

Title:	V03O09_1H
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/30239
Program:	ADF 2019
Author:	Petrus, Enric
Formula:	HO9V3
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)

13
V03O09_1H
V	-1.125583	-0.455732	1.081810
O	3.298401	-1.210394	0.857338
V	-0.431805	-1.634747	-1.772627
V	1.829991	-0.684797	0.403096
O	-0.903728	1.117432	0.574323
O	-1.563803	-1.509404	-0.326336
O	-2.234170	-0.549681	2.294174
O	1.313176	-1.457608	-1.106866
O	0.584699	-1.013865	1.628472
O	-0.609932	-3.109617	-2.488130
O	-0.736139	-0.441115	-2.865686
O	1.866301	1.106788	0.201546
H	0.897229	1.369979	0.190116

MOLECULAR INFO

Charge:	-2
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	-68.3470	eV
Kinetic Energy	99.3105	eV
Coulomb (Steric+OrbInt) Energy	-39.2315	eV
XC Energy	-92.9839	eV
Solvation	-7.2043	eV
Dispersion Energy	-0.2239	eV
Total Bonding Energy	-108.6800	eV

Fit Test

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


Sum-of-Fragments:	0.00000000019086
Orthogonalized Fragments:	0.00009463383748
SCF:	0.00005193439063

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
-0.52237935	-1.52447285	-0.97255750	7.95063073	-16.16940127	-7.42825139

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy


Zero-point	1.102993	eV

Thermochemistry

Temp		Transl	Rotat	Vibrat	Total
298.15	Entropy (cal.mol-1.K-1):	42.971	32.189	45.008	120.168
	Internal Energy (kcal.mol-1):	0.889	0.889	32.556	34.334
	Constant Volume Heat Capacity (cal.mol-1.K-1):	2.981	2.981	42.707	48.669
	G (kJ.mol-1 // kcal.mol-1)				-10489.8 // -2507.1

Timing

Factor
Cpu	672.16
System	191.08
Elapsed	907.24

Report data

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