/PBE/V H5O2

Title:	/PBE/V H5O2
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/94683
Program:	ADF 2019
Author:	Buils, Jordi
Formula:	H5O2
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)

7
/PBE/V H5O2
O	-0.657601	1.658171	2.156225
H	-1.179762	0.855393	1.411450
H	0.254671	1.369924	2.374607
H	-0.560385	2.524285	1.705498
O	-1.722506	0.000624	0.742293
H	-2.696359	0.116991	0.776699
H	-1.478506	0.106672	-0.202172

MOLECULAR INFO

Charge:

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	-18.5001	eV
Kinetic Energy	20.7340	eV
Coulomb (Steric+OrbInt) Energy	-5.8362	eV
XC Energy	-21.0204	eV
Solvation	-3.3323	eV
Total Bonding Energy	-27.9549	eV

Fit Test

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


Sum-of-Fragments:	0.00000000002264
Orthogonalized Fragments:	0.00000510068111
SCF:	0.00002406904966

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
-5.12190853	5.67630177	4.54693639	8.89544711

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
3.34988678	-2.36550531	-0.25924532	-0.51629120	9.32451221	-2.83359558

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy


Zero-point	1.491883	eV

Thermochemistry

Temp		Transl	Rotat	Vibrat	Total
298.15	Entropy (cal.mol-1.K-1):	36.757	20.859	5.831	63.447
	Internal Energy (kcal.mol-1):	0.889	0.889	35.801	37.579
	Constant Volume Heat Capacity (cal.mol-1.K-1):	2.981	2.981	8.779	14.741
	G (kJ.mol-1 // kcal.mol-1)				-2616.7 // -625.4

Report data

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