frq_CHol_0_1_1246666_out

Title:	frq_CHol_0_1_1246666_out
Browse item:	https://iochem.udg.edu:8443/browse/handle/100/5038
Program:	ADF 2019
Author:	Swart, Marcel
Formula:	C6H10O
Calculation type:	Single point (Solvation)
Method(s):	DFT ( 4. 2. 1 )
Core Treatment :	Frozen Orbital(s)
Symmetry :	NOSYM
Temperature	298.150000 K
Pressure	1.000000 atm

ATOM INFO

Atomic coordinates [Å]

17
frq_CHol_0_1_1246666_out
C	0.275680	-1.236910	-0.184970
C	-1.931780	-0.112500	0.226050
C	-1.032280	-1.316180	0.084450
C	0.998140	0.073600	-0.371610
C	0.203700	1.244690	0.220100
C	-1.255270	1.183470	-0.258690
H	0.875790	-2.139710	-0.292700
H	-2.223570	-0.010680	1.283150
H	-1.273550	1.210380	-1.356640
H	-1.811120	2.057170	0.097920
H	-1.491050	-2.296180	0.213010
H	1.146960	0.253420	-1.449450
O	2.305620	-0.060360	0.245830
H	0.673840	2.192470	-0.067880
H	0.238990	1.164680	1.314770
H	-2.864670	-0.286570	-0.326370
H	2.782840	0.763690	0.072230

MOLECULAR INFO

Charge:	0
Multiplicity:	1

Solvation input

Division Level for Surface Triangles (NDIV)	3
Final Division Level for Triangles (NFDIV)	1
Radius of the Solvent (RSOL)	2.76000	Å
Dielectric Constant (EPSL)	37.50000
COSMO equation is solved iteratively-	conjugate-gradient
Maximun of Iterations for Charges (NCIX)	1000
Criterion for Charge convergence (CCNV)	1.0E-10
Geometry-dependent empirical factor	0.00000

JOB | SCF Converged

Bonding Energy (Summary)

Type	Value	Units
Electrostatic Energy	-68.4000	eV
Kinetic Energy	91.1755	eV
Coulomb (Steric+OrbInt) Energy	-30.7557	eV
XC Energy	-85.4665	eV
Solvation	-0.2299	eV
Dispersion Energy	-0.5738	eV
Total Bonding Energy	-94.2503	eV

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
-0.07429110	5.34513529	-3.24410234	2.04981207	-0.03861976	-1.97552097

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy


Zero-point	3.960241	eV

Thermochemistry

Temp		Transl	Rotat	Vibrat	Total
298.15	Entropy (cal.mol-1.K-1):	39.660	27.299	13.735	80.694
	Internal Energy (kcal.mol-1):	0.889	0.889	93.887	95.665
	Constant Volume Heat Capacity (cal.mol-1.K-1):	2.981	2.981	21.124	27.086
	G (kJ.mol-1 // kcal.mol-1)				-8791.7 // -2101.3

Timing

Factor
Cpu	1601.08
System	18.59
Elapsed	1621.15

Report data

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