GENERAL INFO

Title: frq_styreneO_0_1_1246822_out
Browse item: https://iochem.udg.edu:8443/browse/handle/100/5019
Program: ADF 2019
Author: Swart, Marcel
Formula: C8H8O
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 -85.5993 eV
Kinetic Energy 100.3931 eV
Coulomb (Steric+OrbInt) Energy -22.9435 eV
XC Energy -94.3745 eV
Solvation -0.2085 eV
Dispersion Energy -0.5041 eV
Total Bonding Energy -103.2368 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
1.54970801 -2.40040540 7.14224576 5.06191061 1.55787379 -6.61161862

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 3.666173 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 40.263 28.651 16.371 85.284
Internal Energy (kcal.mol-1): 0.889 0.889 87.398 89.175
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 22.962 28.924
G (kJ.mol-1 // kcal.mol-1) -9691.6 // -2316.4

Timing

Factor
Cpu 1230.52
System 25.27
Elapsed 1262.24


Report data Creative Commons License
This HTML file Creative Commons License