V04O12_0H

Title:	V04O12_0H
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/30256
Program:	ADF 2019
Author:	Petrus, Enric
Formula:	O12V4
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)

16
V04O12_0H
V	-1.821401	-0.014086	0.360481
V	0.247497	2.512542	-0.258086
V	0.264838	-2.515148	-0.243572
V	2.337608	-0.006769	-0.854227
O	-1.241312	1.482076	-0.511631
O	-1.206682	-1.476322	-0.544119
O	1.725957	1.477190	0.017031
O	1.747610	-1.483265	0.044655
O	-1.273906	-0.024465	1.924290
O	0.451077	3.461171	-1.607886
O	0.489247	-3.483772	-1.575134
O	1.790645	-0.025066	-2.417761
O	-3.486697	-0.032926	0.340914
O	0.050050	3.483920	1.076300
O	0.030937	-3.466896	1.098620
O	4.003200	0.008346	-0.834044

MOLECULAR INFO

Charge:	-4
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	-84.5659	eV
Kinetic Energy	132.9285	eV
Coulomb (Steric+OrbInt) Energy	-38.6982	eV
XC Energy	-128.5459	eV
Solvation	-25.9689	eV
Dispersion Energy	-0.3357	eV
Total Bonding Energy	-145.1861	eV

Fit Test

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


Sum-of-Fragments:	0.00000000025400
Orthogonalized Fragments:	0.00011410534940
SCF:	0.00006021970381

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
-4.38009303	-0.04314405	28.03738276	-38.43616517	0.33500951	42.81625820

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy


Zero-point	1.089967	eV

Thermochemistry

Temp		Transl	Rotat	Vibrat	Total
298.15	Entropy (cal.mol-1.K-1):	43.818	34.121	65.360	143.300
	Internal Energy (kcal.mol-1):	0.889	0.889	34.955	36.732
	Constant Volume Heat Capacity (cal.mol-1.K-1):	2.981	2.981	56.620	62.582
	G (kJ.mol-1 // kcal.mol-1)				-14030.9 // -3353.5

Timing

Factor
Cpu	2003.35
System	444.32
Elapsed	2571.35

Report data

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