/Second_Set/2o2_no3 2o2_no3

Title:	/Second_Set/2o2_no3 2o2_no3
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/10120
Program:	ADF 2016
Author:	Petrus, Enric
Formula:	NO9U
Calculation type:	Geometry optimization (Solvation)
Method(s):	DFT ( Becke88 Perdew86 )
	VWN
Core Treatment :	Frozen Orbital(s)
Symmetry :	NOSYM
Temperature	298.150000 K
Pressure	1.000000 atm

ATOM INFO

Atomic coordinates [Å]

11
/Second_Set/2o2_no3 2o2_no3
U	-0.087681	-0.363722	0.039131
O	-0.115782	1.537453	0.021845
O	-0.322470	-2.249656	0.004488
O	0.713409	-0.400896	-2.083220
O	1.840980	-0.457994	-1.126154
O	-4.415026	-0.089428	-0.682504
O	-2.348526	-0.221444	-1.454690
O	1.329148	-0.454346	1.788422
N	-3.178017	-0.176316	-0.479147
O	-0.054559	-0.379109	2.306151
O	-2.705325	-0.222186	0.711155

MOLECULAR INFO

Charge:

Solvation input

Division Level for Surface Triangles (NDIV)	3
Final Division Level for Triangles (NFDIV)	1
Radius of the Solvent (RSOL)	3.18000	Å
Minimum Radius for new sphere (RMINSOLV)	0.50000	Å
Overlapping Factor (OFAC)	0.80000
Dielectric Constant (EPSL)	12.40000
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	-63.3524	eV
Kinetic Energy	105.6457	eV
Coulomb (Steric+OrbInt) Energy	-27.3409	eV
XC Energy	-84.9702	eV
Solvation	-16.4313	eV
Total Bonding Energy	-86.4491	eV

Fit Test

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


Sum-of-Fragments:	0.00014854343186
Orthogonalized Fragments:	0.00021013104909
SCF:	0.00020687586547

MOs / SFO gross populations

AllHomo/Lumo range:

Mulliken Atomic Charges

Multipole Derived Atomic Charges

Multipole Derived Atomic Charges (a.u.)

Multipole molecular moments

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-16.30283444	1.14662845	-2.44515326	16.20878899	0.50748305	0.09404544

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy


Zero-point	0.777266	eV

Thermochemistry

Temp		Transl	Rotat	Vibrat	Total
298.15	Entropy (cal.mol-1.K-1):	43.820	30.996	42.565	117.381
	Internal Energy (kcal.mol-1):	0.889	0.889	24.369	26.147
	Constant Volume Heat Capacity (cal.mol-1.K-1):	2.981	2.981	36.160	42.122
	G (kJ.mol-1 // kcal.mol-1)				-8375.6 // -2001.8

Report data

Creative Commons License

This HTML file

Creative Commons License