/PBE/V V04O12-2H

Title:	/PBE/V V04O12-2H
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/94666
Program:	ADF 2019
Author:	Buils, Jordi
Formula:	H2O12V4
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/V V04O12-2H
V	-1.750011	0.018739	0.630829
V	0.346635	2.517657	-0.076718
V	0.326287	-2.497384	-0.034979
V	2.424813	-0.000059	-0.727565
O	-1.164206	1.445173	-0.240270
O	-1.172157	-1.415793	-0.234365
O	1.843912	1.434327	0.133011
O	1.836797	-1.425512	0.141721
O	-1.169724	0.020510	2.139380
O	0.473096	3.440689	-1.431217
O	0.441996	-3.464409	-1.359590
O	1.848310	-0.003753	-2.237635
O	-3.556025	0.023399	0.659608
O	0.232863	3.494680	1.240581
O	0.201384	-3.430813	1.312604
O	4.231008	-0.003224	-0.749876
H	-3.962298	0.025534	1.550984
H	4.640822	-0.014151	-1.639563

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	-91.7902	eV
Kinetic Energy	132.8828	eV
Coulomb (Steric+OrbInt) Energy	-56.8314	eV
XC Energy	-121.5074	eV
Solvation	-7.3760	eV
Total Bonding Energy	-144.6222	eV

Fit Test

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


Sum-of-Fragments:	0.00000000025457
Orthogonalized Fragments:	0.00011852272083
SCF:	0.00006609433329

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
-3.25609627	-0.09444460	0.55117399	3.30376686

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
41.67782550	-0.55346011	-10.09301872	-59.88699228	0.76589799	18.20916678

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy


Zero-point	1.630203	eV

Thermochemistry

Temp		Transl	Rotat	Vibrat	Total
298.15	Entropy (cal.mol-1.K-1):	43.833	34.201	74.040	152.074
	Internal Energy (kcal.mol-1):	0.889	0.889	48.608	50.385
	Constant Volume Heat Capacity (cal.mol-1.K-1):	2.981	2.981	62.668	68.630
	G (kJ.mol-1 // kcal.mol-1)				-13930.3 // -3329.4

Timing

Factor
Cpu	2101.58
System	459.52
Elapsed	2687.72

Report data

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