/PBE/V V04O12-0H

Title:	/PBE/V V04O12-0H
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/94668
Program:	ADF 2019
Author:	Buils, Jordi
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
/PBE/V V04O12-0H
V	-1.839737	-0.012247	0.399021
V	0.259762	2.513522	-0.250266
V	0.266186	-2.520335	-0.237439
V	2.346590	-0.004476	-0.907635
O	-1.229286	1.475086	-0.463955
O	-1.218029	-1.484242	-0.484584
O	1.750112	1.481066	-0.026889
O	1.756641	-1.485023	-0.014460
O	-1.332691	-0.020559	1.976786
O	0.414174	3.470631	-1.600369
O	0.434241	-3.500452	-1.569474
O	1.801812	-0.012752	-2.472498
O	-3.504125	-0.018552	0.340090
O	0.101864	3.476854	1.095051
O	0.089663	-3.462110	1.120548
O	4.011491	0.000121	-0.888095

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	-84.3759	eV
Kinetic Energy	132.8826	eV
Coulomb (Steric+OrbInt) Energy	-38.9667	eV
XC Energy	-128.4899	eV
Solvation	-25.9124	eV
Total Bonding Energy	-144.8624	eV

Fit Test

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


Sum-of-Fragments:	0.00000000025408
Orthogonalized Fragments:	0.00011345792919
SCF:	0.00005974236226

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
-4.86244305	0.14888117	4.78048634	6.82045216

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-4.32720316	-0.05244745	28.86181110	-37.76830216	0.30489491	42.09550532

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy


Zero-point	1.086295	eV

Thermochemistry

Temp		Transl	Rotat	Vibrat	Total
298.15	Entropy (cal.mol-1.K-1):	43.818	34.153	66.120	144.091
	Internal Energy (kcal.mol-1):	0.889	0.889	34.919	36.696
	Constant Volume Heat Capacity (cal.mol-1.K-1):	2.981	2.981	56.707	62.669
	G (kJ.mol-1 // kcal.mol-1)				-14000.8 // -3346.3

Timing

Factor
Cpu	1512.97
System	354.72
Elapsed	1961.73

Report data

Creative Commons License

This HTML file

Creative Commons License