HOOH_LB

Title:	HOOH_LB
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/66184
Program:	ADF 2016
Author:	Garay Ruiz, Diego
Formula:	C3H11NO3
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
HOOH_LB
O	-6.184912	1.293023	0.287725
O	-6.854873	0.143071	0.925152
H	-7.406770	-0.170502	0.183324
H	-5.188459	0.996371	0.334988
O	-3.684637	0.708108	0.410836
N	-3.337732	-0.458726	-0.258601
C	-1.843168	-0.573918	-0.266062
C	-3.842945	-0.408556	-1.672770
C	-3.930786	-1.644441	0.448591
H	-1.449201	0.308582	-0.777297
H	-1.542512	-1.493006	-0.782706
H	-1.512820	-0.586335	0.776048
H	-3.525800	-1.651602	1.464232
H	-3.669125	-2.566364	-0.083989
H	-5.014304	-1.494848	0.480378
H	-3.402879	0.474477	-2.144019
H	-4.931291	-0.309609	-1.630600
H	-3.554242	-1.322289	-2.204914

MOLECULAR INFO

Charge:

0

Solvation input

Division Level for Surface Triangles (NDIV)	3
Final Division Level for Triangles (NFDIV)	1
Radius of the Solvent (RSOL)	3.17000	Å
Minimum Radius for new sphere (RMINSOLV)	0.50000	Å
Overlapping Factor (OFAC)	0.80000
Dielectric Constant (EPSL)	4.80000
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	-59.4755	eV
Kinetic Energy	80.2223	eV
Coulomb (Steric+OrbInt) Energy	-28.0627	eV
XC Energy	-84.1994	eV
Solvation	-0.6788	eV
Dispersion Energy	-0.2359	eV
Total Bonding Energy	-92.4301	eV

Fit Test

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


Sum-of-Fragments:	0.00000000001619
Orthogonalized Fragments:	0.00000830942728
SCF:	0.00003959661622

MOs / SFO gross populations

AllHomo/Lumo range:

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
-23.21765180	35.04886281	24.32087611	10.66571755	-1.72267666	12.55193424

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy


Zero-point	4.038483	eV

Thermochemistry

Temp		Transl	Rotat	Vibrat	Total
298.15	Entropy (cal.mol-1.K-1):	39.977	28.260	25.294	93.531
	Internal Energy (kcal.mol-1):	0.889	0.889	97.263	99.041
	Constant Volume Heat Capacity (cal.mol-1.K-1):	2.981	2.981	27.293	33.254
	G (kJ.mol-1 // kcal.mol-1)				-8618 // -2059.7

Report data

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