GENERAL INFO

Title: frq_cycoctO_0_1_1246876_out
Browse item: https://iochem.udg.edu:8443/browse/handle/100/5033
Program: ADF 2019
Author: Swart, Marcel
Formula: C8H14O
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]

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 -91.6666 eV
Kinetic Energy 122.8778 eV
Coulomb (Steric+OrbInt) Energy -40.9993 eV
XC Energy -114.7220 eV
Solvation -0.1900 eV
Dispersion Energy -1.0980 eV
Total Bonding Energy -125.7981 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
-9.09381413 0.04050762 2.57158412 5.78660775 0.07103429 3.30720638

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 5.520971 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 40.409 28.833 18.611 87.854
Internal Energy (kcal.mol-1): 0.889 0.889 130.815 132.592
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 28.709 34.671
G (kJ.mol-1 // kcal.mol-1) -11690 // -2794

Timing

Factor
Cpu 1065.66
System 44.61
Elapsed 1120.46


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